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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/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-abbc1b98/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-abbc1b98/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 10 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869715 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.530 local terms energy: -31.751244 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761089 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.009 local terms energy: -30.071053 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -54.739894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.326704 (E_RNA) where: Base-Base interactions energy: -27.996 where: short stacking energy: -17.854 Base-Backbone interact. energy: -0.108 local terms energy: -31.222412 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -87.209845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.219571 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.210 local terms energy: -30.501733 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -5.622 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407150 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.345 local terms energy: -30.305013 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078905 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.040 local terms energy: -35.886194 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583118 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.016 local terms energy: -38.541871 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740859 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.001 local terms energy: -33.904128 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737913 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -26.014 Base-Backbone interact. energy: -0.099 local terms energy: -32.021891 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -104.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.386913 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.917 local terms energy: -36.840432 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -94.463057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.463057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.463057 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -22.429 Base-Backbone interact. energy: -0.211 local terms energy: -31.714643 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -85.297821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.297821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.420225 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -17.310 Base-Backbone interact. energy: -0.030 local terms energy: -30.310140 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -4.601 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: -8.077 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: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894510 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.042 local terms energy: -37.538448 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -96.626139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.626139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.626139 (E_RNA) where: Base-Base interactions energy: -64.698 where: short stacking energy: -23.002 Base-Backbone interact. energy: -1.009 local terms energy: -30.919121 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -100.558433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.558433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750051 (E_RNA) where: Base-Base interactions energy: -68.373 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.083 local terms energy: -32.293856 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.601 flat angles C4'-P-C4' energy: -4.764 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -95.842302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.842302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.030261 (E_RNA) where: Base-Base interactions energy: -67.286 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.038 local terms energy: -28.706713 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -3.029 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -5.239 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -98.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155922 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.342 local terms energy: -33.757169 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796763 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.399 local terms energy: -33.162573 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.634 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815286 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.002 local terms energy: -35.661080 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -101.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739278 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.034 local terms energy: -34.048702 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -1.847 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -97.763484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.763484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.767422 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -22.273 Base-Backbone interact. energy: -0.093 local terms energy: -33.211550 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -97.869672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.869672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.958354 (E_RNA) where: Base-Base interactions energy: -62.969 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.004 local terms energy: -34.984757 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -96.869102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.869102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.890290 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.019 local terms energy: -32.012510 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.772 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -96.824361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.824361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.824361 (E_RNA) where: Base-Base interactions energy: -63.694 where: short stacking energy: -23.625 Base-Backbone interact. energy: -1.914 local terms energy: -31.216295 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -5.189 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710465 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -30.947 Base-Backbone interact. energy: -1.652 local terms energy: -35.611715 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -6.231 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -102.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260651 (E_RNA) where: Base-Base interactions energy: -68.603 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.335 local terms energy: -33.322515 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -101.851738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.851738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.861930 (E_RNA) where: Base-Base interactions energy: -64.910 where: short stacking energy: -29.010 Base-Backbone interact. energy: -2.230 local terms energy: -34.722190 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -5.696 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -8.341 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -94.589448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.589448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.618246 (E_RNA) where: Base-Base interactions energy: -64.243 where: short stacking energy: -22.539 Base-Backbone interact. energy: -0.079 local terms energy: -30.296042 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -4.698 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -102.159550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.159550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.366684 (E_RNA) where: Base-Base interactions energy: -66.638 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.001 local terms energy: -35.727519 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -89.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.810504 (E_RNA) where: Base-Base interactions energy: -57.267 where: short stacking energy: -24.249 Base-Backbone interact. energy: -0.134 local terms energy: -32.409861 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807980 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.757 local terms energy: -38.014141 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -102.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854537 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -28.429 Base-Backbone interact. energy: -1.757 local terms energy: -31.647231 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -99.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.124235 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.055 local terms energy: -33.235467 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -103.176634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.176634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.176634 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -29.134 Base-Backbone interact. energy: -0.713 local terms energy: -36.319999 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -7.252 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: -0.000 (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: -98.438627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.438627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.448047 (E_RNA) where: Base-Base interactions energy: -66.733 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.940 local terms energy: -30.774620 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -4.527 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -7.197 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -94.518669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.518669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.518669 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -23.325 Base-Backbone interact. energy: -0.748 local terms energy: -29.545540 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -3.327 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (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: 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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -87.082706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.195738 (E_RNA) where: Base-Base interactions energy: -59.359 where: short stacking energy: -24.365 Base-Backbone interact. energy: -1.340 local terms energy: -26.497007 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -2.778 flat angles C4'-P-C4' energy: -5.761 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -6.644 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: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -105.984173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984173 (E_RNA) where: Base-Base interactions energy: -67.539 where: short stacking energy: -28.457 Base-Backbone interact. energy: -0.050 local terms energy: -38.395999 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -106.887324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.887324 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.477 local terms energy: -38.340362 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -102.449647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.449647 (E_RNA) where: Base-Base interactions energy: -69.365 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.252 local terms energy: -32.832669 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -2.191 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -101.616581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.616581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.616581 (E_RNA) where: Base-Base interactions energy: -67.766 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.023 local terms energy: -33.828156 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -8.149 flat angles C4'-P-C4' energy: -5.598 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -8.254 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -104.971623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.971623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.977047 (E_RNA) where: Base-Base interactions energy: -69.530 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.210 local terms energy: -35.236668 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -7.933 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: 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -96.455123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.455123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.455511 (E_RNA) where: Base-Base interactions energy: -65.333 where: short stacking energy: -25.428 Base-Backbone interact. energy: -0.000 local terms energy: -31.122310 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -4.837 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -4.865 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -92.296715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.296715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.351772 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -23.163 Base-Backbone interact. energy: -1.314 local terms energy: -26.621520 where: bonds (distance) C4'-P energy: -4.524 bonds (distance) P-C4' energy: -3.924 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -6.422 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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -94.312227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.312227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.398269 (E_RNA) where: Base-Base interactions energy: -62.329 where: short stacking energy: -24.769 Base-Backbone interact. energy: -0.919 local terms energy: -31.150006 where: bonds (distance) C4'-P energy: -5.050 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -4.524 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -112.110032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.110032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.156295 (E_RNA) where: Base-Base interactions energy: -73.609 where: short stacking energy: -32.967 Base-Backbone interact. energy: -1.127 local terms energy: -37.420115 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -106.222152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.257127 (E_RNA) where: Base-Base interactions energy: -71.413 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.482 local terms energy: -34.361408 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -101.119903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.119903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.119903 (E_RNA) where: Base-Base interactions energy: -65.855 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.340 local terms energy: -34.925207 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -102.537026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.537026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.578088 (E_RNA) where: Base-Base interactions energy: -68.301 where: short stacking energy: -27.919 Base-Backbone interact. energy: -1.531 local terms energy: -32.746313 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -6.818 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -6.242 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: 10 Temperature: 1.150000 Total energy: -102.611957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.611957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.616019 (E_RNA) where: Base-Base interactions energy: -68.962 where: short stacking energy: -29.725 Base-Backbone interact. energy: -1.246 local terms energy: -32.407763 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -7.038 flat angles C4'-P-C4' energy: -4.166 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -97.391619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.391619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.405976 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -25.605 Base-Backbone interact. energy: -0.402 local terms energy: -32.173793 where: bonds (distance) C4'-P energy: -5.741 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -5.758 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -56.290302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.290302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.637952 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -14.038 Base-Backbone interact. energy: -0.001 local terms energy: -26.478725 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -1.142 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 3.348 (S_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: 10 Temperature: 1.350000 Total energy: -50.689554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.689554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.581913 (E_RNA) where: Base-Base interactions energy: -26.866 where: short stacking energy: -8.162 Base-Backbone interact. energy: -0.948 local terms energy: -26.768262 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.480185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.480185 (E_RNA) where: Base-Base interactions energy: -74.757 where: short stacking energy: -31.199 Base-Backbone interact. energy: -0.000 local terms energy: -33.722674 where: bonds (distance) C4'-P energy: -5.287 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -7.696 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -109.241085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.241085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.251531 (E_RNA) where: Base-Base interactions energy: -73.213 where: short stacking energy: -29.555 Base-Backbone interact. energy: -1.144 local terms energy: -34.895137 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -6.930 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: 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: -101.100913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.100913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.164156 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.163 local terms energy: -35.638879 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -6.180 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -99.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.461706 (E_RNA) where: Base-Base interactions energy: -62.097 where: short stacking energy: -26.809 Base-Backbone interact. energy: -2.134 local terms energy: -35.230765 where: bonds (distance) C4'-P energy: -5.994 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -9.664 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -97.261079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.261079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.334357 (E_RNA) where: Base-Base interactions energy: -64.678 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.571 local terms energy: -32.084889 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -92.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.955120 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -24.398 Base-Backbone interact. energy: -0.993 local terms energy: -28.524331 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -1.732 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -83.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119486 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -19.359 Base-Backbone interact. energy: 0.251 local terms energy: -31.208043 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -95.525802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.525802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525802 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -31.220 Base-Backbone interact. energy: -0.016 local terms energy: -29.797215 where: bonds (distance) C4'-P energy: -5.584 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -4.800 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -86.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.298580 (E_RNA) where: Base-Base interactions energy: -57.836 where: short stacking energy: -21.272 Base-Backbone interact. energy: -1.201 local terms energy: -27.261631 where: bonds (distance) C4'-P energy: -6.031 bonds (distance) P-C4' energy: -6.327 flat angles C4'-P-C4' energy: -4.987 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -108.333324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.333324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.339850 (E_RNA) where: Base-Base interactions energy: -71.695 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.962 local terms energy: -35.682919 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -108.642609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.726932 (E_RNA) where: Base-Base interactions energy: -71.862 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.745 local terms energy: -36.119686 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -4.876 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -109.151518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.151518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.174296 (E_RNA) where: Base-Base interactions energy: -71.534 where: short stacking energy: -31.332 Base-Backbone interact. energy: -0.914 local terms energy: -36.726372 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.196 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -99.751949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.751949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.790282 (E_RNA) where: Base-Base interactions energy: -66.842 where: short stacking energy: -27.387 Base-Backbone interact. energy: -0.681 local terms energy: -32.267748 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -5.048 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -101.919697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.919697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.944402 (E_RNA) where: Base-Base interactions energy: -65.338 where: short stacking energy: -28.424 Base-Backbone interact. energy: -0.388 local terms energy: -36.218276 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -100.328743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.328743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399764 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.112 local terms energy: -35.657608 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -5.375 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -7.104 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -98.469504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.469504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.569655 (E_RNA) where: Base-Base interactions energy: -66.958 where: short stacking energy: -29.349 Base-Backbone interact. energy: 0.141 local terms energy: -31.752736 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.656 flat angles C4'-P-C4' energy: -3.356 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -6.255 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -99.042093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.042093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.048886 (E_RNA) where: Base-Base interactions energy: -68.495 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.298 local terms energy: -30.255443 where: bonds (distance) C4'-P energy: -3.469 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -86.548763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.548763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.604921 (E_RNA) where: Base-Base interactions energy: -57.753 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.261 local terms energy: -28.590425 where: bonds (distance) C4'-P energy: -6.121 bonds (distance) P-C4' energy: -5.037 flat angles C4'-P-C4' energy: -6.847 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -104.571559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.571559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720529 (E_RNA) where: Base-Base interactions energy: -67.847 where: short stacking energy: -29.211 Base-Backbone interact. energy: -2.046 local terms energy: -34.827858 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -6.071 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -107.732497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.732497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.783901 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.000 local terms energy: -35.976617 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -103.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.930383 (E_RNA) where: Base-Base interactions energy: -68.593 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.306 local terms energy: -35.032117 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -102.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285865 (E_RNA) where: Base-Base interactions energy: -67.603 where: short stacking energy: -26.190 Base-Backbone interact. energy: -0.189 local terms energy: -34.494263 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -1.716 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -94.316556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.326043 (E_RNA) where: Base-Base interactions energy: -61.700 where: short stacking energy: -21.384 Base-Backbone interact. energy: -0.105 local terms energy: -32.521613 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -97.407027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.407027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.714481 (E_RNA) where: Base-Base interactions energy: -62.123 where: short stacking energy: -24.613 Base-Backbone interact. energy: -1.212 local terms energy: -34.379867 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -97.067213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.067213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.101540 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -21.016 Base-Backbone interact. energy: -0.051 local terms energy: -37.317926 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -93.065121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.065121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.087137 (E_RNA) where: Base-Base interactions energy: -60.832 where: short stacking energy: -23.884 Base-Backbone interact. energy: -1.133 local terms energy: -31.122065 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -4.237 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -7.153 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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -90.749753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.749753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.784471 (E_RNA) where: Base-Base interactions energy: -63.036 where: short stacking energy: -30.002 Base-Backbone interact. energy: -0.000 local terms energy: -27.747984 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -4.214 flat angles P-C4'-P energy: -1.804 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -104.067206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.067206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.067467 (E_RNA) where: Base-Base interactions energy: -67.875 where: short stacking energy: -25.509 Base-Backbone interact. energy: -0.003 local terms energy: -36.189517 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -105.612585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.612585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.612585 (E_RNA) where: Base-Base interactions energy: -69.466 where: short stacking energy: -27.179 Base-Backbone interact. energy: -0.118 local terms energy: -36.028241 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -6.090 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: -0.000 (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: 14 Temperature: 1.000000 Total energy: -103.423754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423754 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -28.966 Base-Backbone interact. energy: -1.393 local terms energy: -35.705937 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -8.265 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -100.973033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.973033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.981945 (E_RNA) where: Base-Base interactions energy: -70.310 where: short stacking energy: -28.719 Base-Backbone interact. energy: -0.027 local terms energy: -30.644398 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -3.217 tors. eta vs tors. theta energy: -6.691 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -98.931092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.931092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.940428 (E_RNA) where: Base-Base interactions energy: -67.501 where: short stacking energy: -27.028 Base-Backbone interact. energy: -0.512 local terms energy: -30.927995 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.156 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -5.400 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -100.432000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.432000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.440039 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -23.282 Base-Backbone interact. energy: -0.139 local terms energy: -30.363545 where: bonds (distance) C4'-P energy: -4.836 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -97.796347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.825056 (E_RNA) where: Base-Base interactions energy: -60.580 where: short stacking energy: -24.698 Base-Backbone interact. energy: -0.004 local terms energy: -37.240192 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -99.106793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.106793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.222977 (E_RNA) where: Base-Base interactions energy: -65.457 where: short stacking energy: -29.210 Base-Backbone interact. energy: -0.642 local terms energy: -33.123781 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -4.329 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -96.141538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.141538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.141848 (E_RNA) where: Base-Base interactions energy: -62.635 where: short stacking energy: -24.539 Base-Backbone interact. energy: -0.768 local terms energy: -32.738939 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -86.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.203661 (E_RNA) where: Base-Base interactions energy: -60.329 where: short stacking energy: -21.916 Base-Backbone interact. energy: -0.431 local terms energy: -25.443852 where: bonds (distance) C4'-P energy: -5.684 bonds (distance) P-C4' energy: -4.174 flat angles C4'-P-C4' energy: -2.643 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -110.597086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.597086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.632554 (E_RNA) where: Base-Base interactions energy: -70.569 where: short stacking energy: -30.439 Base-Backbone interact. energy: -0.120 local terms energy: -39.943507 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -9.058 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -106.388780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.416044 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -29.380 Base-Backbone interact. energy: -2.006 local terms energy: -36.177753 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -6.647 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -105.242548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.257900 (E_RNA) where: Base-Base interactions energy: -66.237 where: short stacking energy: -26.319 Base-Backbone interact. energy: -2.054 local terms energy: -36.966424 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -104.926871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.926871 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.000 local terms energy: -37.088694 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -98.783648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.806139 (E_RNA) where: Base-Base interactions energy: -62.596 where: short stacking energy: -26.705 Base-Backbone interact. energy: -0.769 local terms energy: -35.440863 where: bonds (distance) C4'-P energy: -7.741 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -104.039484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.039484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.074523 (E_RNA) where: Base-Base interactions energy: -69.736 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.671 local terms energy: -33.667297 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -6.864 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: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -94.585412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.585412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.585412 (E_RNA) where: Base-Base interactions energy: -66.027 where: short stacking energy: -28.508 Base-Backbone interact. energy: 0.450 local terms energy: -29.007778 where: bonds (distance) C4'-P energy: -3.971 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -3.497 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: -0.000 (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: 15 Temperature: 1.250000 Total energy: -96.495445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.495445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.495445 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -19.421 Base-Backbone interact. energy: -0.022 local terms energy: -34.587270 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.300000 Total energy: -96.867146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.867146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.095830 (E_RNA) where: Base-Base interactions energy: -62.649 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.289 local terms energy: -34.158090 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -4.278 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -91.774205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.774205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.789781 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -26.482 Base-Backbone interact. energy: -1.316 local terms energy: -26.863079 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -5.356 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -105.794068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.794068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.816871 (E_RNA) where: Base-Base interactions energy: -70.529 where: short stacking energy: -26.801 Base-Backbone interact. energy: -1.485 local terms energy: -33.802589 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -106.743040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.743040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.743040 (E_RNA) where: Base-Base interactions energy: -70.186 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.309 local terms energy: -36.248204 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -103.438755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.438755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.483536 (E_RNA) where: Base-Base interactions energy: -67.358 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.032 local terms energy: -36.093343 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -103.228421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.228421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.285705 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.002 local terms energy: -34.591082 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -7.753 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -7.589 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -100.212015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.212015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.500641 (E_RNA) where: Base-Base interactions energy: -67.825 where: short stacking energy: -27.378 Base-Backbone interact. energy: -0.088 local terms energy: -32.588122 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -7.102 flat angles P-C4'-P energy: -2.170 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.289 (S_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: 16 Temperature: 1.150000 Total energy: -101.282396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.282396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.301106 (E_RNA) where: Base-Base interactions energy: -65.601 where: short stacking energy: -27.656 Base-Backbone interact. energy: -0.773 local terms energy: -34.926898 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -101.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.230067 (E_RNA) where: Base-Base interactions energy: -66.708 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.117 local terms energy: -34.404513 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -97.018612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.018612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.018612 (E_RNA) where: Base-Base interactions energy: -67.169 where: short stacking energy: -25.969 Base-Backbone interact. energy: -0.375 local terms energy: -29.474454 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -2.043 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: -0.000 (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: 16 Temperature: 1.300000 Total energy: -95.761254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.761254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.865697 (E_RNA) where: Base-Base interactions energy: -68.500 where: short stacking energy: -28.644 Base-Backbone interact. energy: -0.986 local terms energy: -26.380134 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -1.875 flat angles C4'-P-C4' energy: -6.183 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -6.759 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -83.209360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.209360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.237317 (E_RNA) where: Base-Base interactions energy: -53.200 where: short stacking energy: -17.927 Base-Backbone interact. energy: -0.019 local terms energy: -30.017739 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -1.661 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -107.851807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.851807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.861311 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -25.921 Base-Backbone interact. energy: -1.657 local terms energy: -36.540953 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -5.871 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -6.350 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: 17 Temperature: 0.950000 Total energy: -104.366892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.366892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.430563 (E_RNA) where: Base-Base interactions energy: -68.932 where: short stacking energy: -28.321 Base-Backbone interact. energy: 0.404 local terms energy: -35.902788 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -7.476 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -107.315182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.315182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.315182 (E_RNA) where: Base-Base interactions energy: -68.816 where: short stacking energy: -27.969 Base-Backbone interact. energy: -0.042 local terms energy: -38.456228 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -5.249 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -102.545239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.559008 (E_RNA) where: Base-Base interactions energy: -68.171 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.863 local terms energy: -33.524785 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -2.287 tors. eta vs tors. theta energy: -7.604 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: 17 Temperature: 1.100000 Total energy: -97.375189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.375189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.261314 (E_RNA) where: Base-Base interactions energy: -60.807 where: short stacking energy: -24.169 Base-Backbone interact. energy: -1.836 local terms energy: -35.618541 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -4.850 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.886 (S_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: 17 Temperature: 1.150000 Total energy: -105.267087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.267087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.267087 (E_RNA) where: Base-Base interactions energy: -71.293 where: short stacking energy: -30.702 Base-Backbone interact. energy: -1.531 local terms energy: -32.443887 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.351 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: -0.000 (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: 17 Temperature: 1.200000 Total energy: -95.955336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.955336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.975197 (E_RNA) where: Base-Base interactions energy: -62.164 where: short stacking energy: -24.623 Base-Backbone interact. energy: -0.002 local terms energy: -33.808886 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -6.664 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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -97.795714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.795714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.795714 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -26.536 Base-Backbone interact. energy: 1.539 local terms energy: -32.243435 where: bonds (distance) C4'-P energy: -6.709 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -92.337645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.337645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.395083 (E_RNA) where: Base-Base interactions energy: -65.290 where: short stacking energy: -25.781 Base-Backbone interact. energy: -0.378 local terms energy: -26.727096 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -7.181 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -87.632483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.632483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.784286 (E_RNA) where: Base-Base interactions energy: -55.041 where: short stacking energy: -22.774 Base-Backbone interact. energy: -0.065 local terms energy: -32.679114 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -6.354 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: 18 Temperature: 0.900000 Total energy: -111.828211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.864295 (E_RNA) where: Base-Base interactions energy: -73.376 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.677 local terms energy: -37.810379 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -7.192 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: 18 Temperature: 0.950000 Total energy: -105.630298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.630298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630298 (E_RNA) where: Base-Base interactions energy: -67.532 where: short stacking energy: -26.442 Base-Backbone interact. energy: -1.980 local terms energy: -36.117507 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.418 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -103.658055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.693725 (E_RNA) where: Base-Base interactions energy: -70.516 where: short stacking energy: -29.978 Base-Backbone interact. energy: -0.864 local terms energy: -32.314249 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.347 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -7.156 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -105.538734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.538734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.538734 (E_RNA) where: Base-Base interactions energy: -67.650 where: short stacking energy: -27.999 Base-Backbone interact. energy: -1.397 local terms energy: -36.491635 where: bonds (distance) C4'-P energy: -6.073 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.100000 Total energy: -104.292472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.292472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.293300 (E_RNA) where: Base-Base interactions energy: -67.371 where: short stacking energy: -28.107 Base-Backbone interact. energy: -1.302 local terms energy: -35.619887 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -100.895737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.895737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.979827 (E_RNA) where: Base-Base interactions energy: -67.035 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.921 local terms energy: -33.024406 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -2.115 tors. eta vs tors. theta energy: -7.674 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -93.684911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.684911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.687771 (E_RNA) where: Base-Base interactions energy: -62.334 where: short stacking energy: -18.380 Base-Backbone interact. energy: -0.044 local terms energy: -31.309701 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -3.036 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -95.310912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.310912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.344500 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.090 local terms energy: -30.827400 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -4.096 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -69.919665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.919665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.925500 (E_RNA) where: Base-Base interactions energy: -43.340 where: short stacking energy: -23.585 Base-Backbone interact. energy: -0.728 local terms energy: -28.857840 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -2.158 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 3.006 (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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -95.578203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.578203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.750441 (E_RNA) where: Base-Base interactions energy: -60.574 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.387 local terms energy: -34.789546 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -107.632445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.632445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.638546 (E_RNA) where: Base-Base interactions energy: -72.589 where: short stacking energy: -32.244 Base-Backbone interact. energy: -0.136 local terms energy: -34.912753 where: bonds (distance) C4'-P energy: -4.549 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.769 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -9.212 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -108.960489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.960489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.960489 (E_RNA) where: Base-Base interactions energy: -71.561 where: short stacking energy: -29.080 Base-Backbone interact. energy: -1.697 local terms energy: -35.701623 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -4.533 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -106.082324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.082324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.101419 (E_RNA) where: Base-Base interactions energy: -68.371 where: short stacking energy: -28.834 Base-Backbone interact. energy: -1.495 local terms energy: -36.235174 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -8.767 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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -103.955923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.955923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.021022 (E_RNA) where: Base-Base interactions energy: -66.649 where: short stacking energy: -26.161 Base-Backbone interact. energy: -1.278 local terms energy: -36.094145 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -5.785 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -100.154070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.154070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.154070 (E_RNA) where: Base-Base interactions energy: -65.857 where: short stacking energy: -26.656 Base-Backbone interact. energy: -0.376 local terms energy: -33.921427 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -6.063 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -5.390 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: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -99.006044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.006044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.029237 (E_RNA) where: Base-Base interactions energy: -72.127 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.009 local terms energy: -26.893579 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -4.772 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -1.756 tors. eta vs tors. theta energy: -6.577 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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -96.078603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.078603 (E_RNA) where: Base-Base interactions energy: -68.659 where: short stacking energy: -27.517 Base-Backbone interact. energy: -0.133 local terms energy: -27.285709 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.209 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -2.723 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -96.023388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.023388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.063780 (E_RNA) where: Base-Base interactions energy: -63.857 where: short stacking energy: -25.339 Base-Backbone interact. energy: 0.201 local terms energy: -32.407897 where: bonds (distance) C4'-P energy: -6.765 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -83.746011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.746011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.765590 (E_RNA) where: Base-Base interactions energy: -58.308 where: short stacking energy: -20.263 Base-Backbone interact. energy: 0.667 local terms energy: -26.124777 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -7.578 flat angles C4'-P-C4' energy: -4.329 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -2.602 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: 19 Temperature: 1.350000 Total energy: -80.613617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.613617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.901533 (E_RNA) where: Base-Base interactions energy: -51.249 where: short stacking energy: -20.851 Base-Backbone interact. energy: -0.086 local terms energy: -30.566633 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -4.851 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 1.288 (S_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: 20 Temperature: 0.900000 Total energy: -104.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.074527 (E_RNA) where: Base-Base interactions energy: -67.409 where: short stacking energy: -27.121 Base-Backbone interact. energy: -0.932 local terms energy: -36.733539 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.876 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -9.325 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -106.709619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.709619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.709619 (E_RNA) where: Base-Base interactions energy: -71.012 where: short stacking energy: -31.285 Base-Backbone interact. energy: -0.038 local terms energy: -35.659876 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -6.616 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -7.957 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -104.265226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.265226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.375739 (E_RNA) where: Base-Base interactions energy: -69.921 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.539 local terms energy: -33.914882 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -103.701902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.701902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.766324 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.916 local terms energy: -34.569308 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -100.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.269771 (E_RNA) where: Base-Base interactions energy: -68.074 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.001 local terms energy: -32.194073 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -99.097338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.159577 (E_RNA) where: Base-Base interactions energy: -58.880 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.809 local terms energy: -39.470311 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -96.828029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.828029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.873714 (E_RNA) where: Base-Base interactions energy: -60.179 where: short stacking energy: -21.162 Base-Backbone interact. energy: -1.463 local terms energy: -35.231762 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -95.549703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.549703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.876421 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -25.314 Base-Backbone interact. energy: -0.221 local terms energy: -34.863064 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.327 (S_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: 20 Temperature: 1.300000 Total energy: -94.501917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.501917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512238 (E_RNA) where: Base-Base interactions energy: -65.174 where: short stacking energy: -23.843 Base-Backbone interact. energy: -1.591 local terms energy: -27.746980 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -3.796 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -5.358 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: 20 Temperature: 1.350000 Total energy: -53.002621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.002621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.946324 (E_RNA) where: Base-Base interactions energy: -30.437 where: short stacking energy: -15.199 Base-Backbone interact. energy: -0.148 local terms energy: -24.360832 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -4.371 flat angles C4'-P-C4' energy: -4.885 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 1.944 (S_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: 21 Temperature: 0.900000 Total energy: -109.574973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.574973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.823052 (E_RNA) where: Base-Base interactions energy: -67.156 where: short stacking energy: -24.433 Base-Backbone interact. energy: -1.567 local terms energy: -41.099599 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -109.270066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.270066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.396656 (E_RNA) where: Base-Base interactions energy: -71.600 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.646 local terms energy: -37.150289 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -102.016337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.016337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.017539 (E_RNA) where: Base-Base interactions energy: -63.516 where: short stacking energy: -29.069 Base-Backbone interact. energy: -0.050 local terms energy: -38.451120 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -6.798 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -106.042656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.042656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.061645 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -29.211 Base-Backbone interact. energy: -0.165 local terms energy: -35.625343 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -7.457 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: 21 Temperature: 1.100000 Total energy: -97.251956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.251956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.345667 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.889 local terms energy: -33.666509 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -5.628 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -96.820248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.820248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.929876 (E_RNA) where: Base-Base interactions energy: -61.111 where: short stacking energy: -22.024 Base-Backbone interact. energy: -0.725 local terms energy: -35.094026 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -91.812369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.812369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.932620 (E_RNA) where: Base-Base interactions energy: -64.128 where: short stacking energy: -26.664 Base-Backbone interact. energy: -0.001 local terms energy: -27.803863 where: bonds (distance) C4'-P energy: -6.884 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -4.427 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -90.503214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.503214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.728673 (E_RNA) where: Base-Base interactions energy: -62.220 where: short stacking energy: -22.816 Base-Backbone interact. energy: -0.365 local terms energy: -28.143580 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -6.213 flat angles C4'-P-C4' energy: -5.947 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -91.188629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.188629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.217614 (E_RNA) where: Base-Base interactions energy: -61.368 where: short stacking energy: -25.192 Base-Backbone interact. energy: -0.109 local terms energy: -29.740501 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -2.636 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -6.120 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -86.404877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.404877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.404877 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -24.172 Base-Backbone interact. energy: -0.236 local terms energy: -25.709314 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -4.915 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -2.520 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -105.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.835717 (E_RNA) where: Base-Base interactions energy: -71.249 where: short stacking energy: -28.199 Base-Backbone interact. energy: -0.053 local terms energy: -34.533356 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -6.038 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -108.491006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.491006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.516218 (E_RNA) where: Base-Base interactions energy: -74.918 where: short stacking energy: -30.565 Base-Backbone interact. energy: -0.999 local terms energy: -32.599809 where: bonds (distance) C4'-P energy: -6.413 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -107.228979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275020 (E_RNA) where: Base-Base interactions energy: -71.366 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.779 local terms energy: -35.129301 where: bonds (distance) C4'-P energy: -5.729 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.524 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -8.951 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -108.777491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.777491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.785007 (E_RNA) where: Base-Base interactions energy: -72.248 where: short stacking energy: -30.175 Base-Backbone interact. energy: -1.719 local terms energy: -34.817996 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -102.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.832030 (E_RNA) where: Base-Base interactions energy: -65.304 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.066 local terms energy: -37.462839 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -102.682671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.682671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822972 (E_RNA) where: Base-Base interactions energy: -68.826 where: short stacking energy: -28.794 Base-Backbone interact. energy: -0.473 local terms energy: -33.524123 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -2.765 tors. eta vs tors. theta energy: -8.986 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: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -95.304127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.304127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.304127 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -27.615 Base-Backbone interact. energy: -0.117 local terms energy: -28.133650 where: bonds (distance) C4'-P energy: -3.506 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -5.010 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.250000 Total energy: -94.292356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.292356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.300856 (E_RNA) where: Base-Base interactions energy: -62.912 where: short stacking energy: -23.393 Base-Backbone interact. energy: -1.146 local terms energy: -30.242713 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -5.343 flat angles C4'-P-C4' energy: -5.369 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -6.332 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: 22 Temperature: 1.300000 Total energy: -97.059532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.059532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.079974 (E_RNA) where: Base-Base interactions energy: -61.156 where: short stacking energy: -23.957 Base-Backbone interact. energy: -0.000 local terms energy: -35.924170 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -6.415 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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -93.819225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.819225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.048576 (E_RNA) where: Base-Base interactions energy: -59.497 where: short stacking energy: -23.209 Base-Backbone interact. energy: -0.512 local terms energy: -34.039099 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.131 flat angles P-C4'-P energy: -0.901 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -109.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.525081 (E_RNA) where: Base-Base interactions energy: -70.504 where: short stacking energy: -29.136 Base-Backbone interact. energy: -0.291 local terms energy: -38.730310 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -108.539265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.539265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.539265 (E_RNA) where: Base-Base interactions energy: -71.094 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.029 local terms energy: -37.416905 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -105.883171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.883171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.969475 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -31.095 Base-Backbone interact. energy: -1.468 local terms energy: -34.181107 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -6.694 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -102.440964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.440964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.440964 (E_RNA) where: Base-Base interactions energy: -71.909 where: short stacking energy: -29.309 Base-Backbone interact. energy: 0.239 local terms energy: -30.770706 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -1.577 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -102.375380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.375380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.375380 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -26.075 Base-Backbone interact. energy: -1.678 local terms energy: -35.867295 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -101.094335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.094335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.094335 (E_RNA) where: Base-Base interactions energy: -67.469 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.003 local terms energy: -33.621826 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -6.055 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.200000 Total energy: -88.864747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.864747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.598864 (E_RNA) where: Base-Base interactions energy: -59.215 where: short stacking energy: -24.924 Base-Backbone interact. energy: -1.581 local terms energy: -28.802300 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -5.072 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.734 (S_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: 23 Temperature: 1.250000 Total energy: -96.401453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.401453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.447208 (E_RNA) where: Base-Base interactions energy: -63.829 where: short stacking energy: -26.819 Base-Backbone interact. energy: -0.198 local terms energy: -32.420900 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -5.682 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -6.770 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: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -97.452658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.452658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.488886 (E_RNA) where: Base-Base interactions energy: -67.006 where: short stacking energy: -23.346 Base-Backbone interact. energy: -0.949 local terms energy: -29.533506 where: bonds (distance) C4'-P energy: -4.781 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -1.334 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -95.772633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.772633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.776787 (E_RNA) where: Base-Base interactions energy: -67.977 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.075 local terms energy: -27.724383 where: bonds (distance) C4'-P energy: -2.757 bonds (distance) P-C4' energy: -6.141 flat angles C4'-P-C4' energy: -6.316 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -7.942 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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -108.508922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.508922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.508922 (E_RNA) where: Base-Base interactions energy: -70.298 where: short stacking energy: -29.595 Base-Backbone interact. energy: -0.028 local terms energy: -38.183228 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -9.681 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -105.330503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.330503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.351951 (E_RNA) where: Base-Base interactions energy: -71.173 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.419 local terms energy: -33.760479 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.761 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -7.159 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -105.512186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.512186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.620859 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -28.402 Base-Backbone interact. energy: -0.294 local terms energy: -36.947201 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -6.706 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -104.362218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362218 (E_RNA) where: Base-Base interactions energy: -66.808 where: short stacking energy: -29.856 Base-Backbone interact. energy: -1.189 local terms energy: -36.365368 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -7.294 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -102.534962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.534962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.534962 (E_RNA) where: Base-Base interactions energy: -67.329 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.730 local terms energy: -34.476122 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -4.871 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.150000 Total energy: -102.202807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.202807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.213047 (E_RNA) where: Base-Base interactions energy: -63.123 where: short stacking energy: -24.927 Base-Backbone interact. energy: -0.299 local terms energy: -38.790485 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -98.182995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.182995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.257448 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.432 local terms energy: -31.734687 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -4.533 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -104.675819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.675819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.675819 (E_RNA) where: Base-Base interactions energy: -66.846 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.240 local terms energy: -37.589890 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.934 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -92.296796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.296796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.333268 (E_RNA) where: Base-Base interactions energy: -66.197 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.609 local terms energy: -25.526511 where: bonds (distance) C4'-P energy: -4.905 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -4.113 flat angles P-C4'-P energy: -2.477 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -92.124616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.124616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.308466 (E_RNA) where: Base-Base interactions energy: -58.377 where: short stacking energy: -20.753 Base-Backbone interact. energy: -0.022 local terms energy: -33.909511 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -109.021152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.021152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.021152 (E_RNA) where: Base-Base interactions energy: -69.866 where: short stacking energy: -25.135 Base-Backbone interact. energy: -1.367 local terms energy: -37.788780 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -107.703201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.703201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.703201 (E_RNA) where: Base-Base interactions energy: -71.512 where: short stacking energy: -28.713 Base-Backbone interact. energy: -1.367 local terms energy: -34.824719 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.238 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -103.014189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.014189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.056406 (E_RNA) where: Base-Base interactions energy: -68.291 where: short stacking energy: -27.802 Base-Backbone interact. energy: -1.084 local terms energy: -33.681819 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -7.406 flat angles P-C4'-P energy: -3.026 tors. eta vs tors. theta energy: -7.674 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -101.416135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.416135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.465413 (E_RNA) where: Base-Base interactions energy: -66.719 where: short stacking energy: -23.721 Base-Backbone interact. energy: -0.400 local terms energy: -34.346126 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.870 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -104.462423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.462423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.462423 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.014 local terms energy: -36.129706 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.150000 Total energy: -100.131804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.131804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.445968 (E_RNA) where: Base-Base interactions energy: -65.713 where: short stacking energy: -25.512 Base-Backbone interact. energy: -1.130 local terms energy: -33.602688 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -5.754 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.314 (S_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: 25 Temperature: 1.200000 Total energy: -94.493790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.493790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.556603 (E_RNA) where: Base-Base interactions energy: -63.311 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.346 local terms energy: -30.899390 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -5.016 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -4.663 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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -90.532234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.532234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.632346 (E_RNA) where: Base-Base interactions energy: -63.645 where: short stacking energy: -25.098 Base-Backbone interact. energy: -0.097 local terms energy: -26.890069 where: bonds (distance) C4'-P energy: -5.252 bonds (distance) P-C4' energy: -2.986 flat angles C4'-P-C4' energy: -6.763 flat angles P-C4'-P energy: -2.843 tors. eta vs tors. theta energy: -9.046 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -93.010985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.010985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.060164 (E_RNA) where: Base-Base interactions energy: -63.057 where: short stacking energy: -25.458 Base-Backbone interact. energy: -0.486 local terms energy: -29.517307 where: bonds (distance) C4'-P energy: -4.300 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -7.279 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -6.805 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: 25 Temperature: 1.350000 Total energy: -80.491173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.491173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.724038 (E_RNA) where: Base-Base interactions energy: -55.331 where: short stacking energy: -19.731 Base-Backbone interact. energy: -0.071 local terms energy: -25.322014 where: bonds (distance) C4'-P energy: -3.707 bonds (distance) P-C4' energy: -5.530 flat angles C4'-P-C4' energy: -6.652 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -111.893638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.893638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.915752 (E_RNA) where: Base-Base interactions energy: -75.301 where: short stacking energy: -32.011 Base-Backbone interact. energy: -0.000 local terms energy: -36.614470 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -4.800 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -107.844731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.844731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.844731 (E_RNA) where: Base-Base interactions energy: -73.043 where: short stacking energy: -32.621 Base-Backbone interact. energy: -1.212 local terms energy: -33.590460 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -4.617 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -108.190957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.190957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.282674 (E_RNA) where: Base-Base interactions energy: -74.858 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.000 local terms energy: -33.424450 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -8.314 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -6.916 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: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -103.103434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.103434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.128564 (E_RNA) where: Base-Base interactions energy: -66.651 where: short stacking energy: -27.163 Base-Backbone interact. energy: -0.000 local terms energy: -36.477307 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -103.997200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.183289 (E_RNA) where: Base-Base interactions energy: -68.728 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.128 local terms energy: -35.326919 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -4.705 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -101.877079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.877079 (E_RNA) where: Base-Base interactions energy: -69.812 where: short stacking energy: -27.814 Base-Backbone interact. energy: -1.252 local terms energy: -30.813361 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -4.887 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -6.155 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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -94.547446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.547446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877060 (E_RNA) where: Base-Base interactions energy: -65.348 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.137 local terms energy: -29.392128 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -4.848 flat angles P-C4'-P energy: -0.755 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.330 (S_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: 26 Temperature: 1.250000 Total energy: -93.475302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.829442 (E_RNA) where: Base-Base interactions energy: -61.625 where: short stacking energy: -25.082 Base-Backbone interact. energy: -1.343 local terms energy: -30.861214 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -2.315 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -92.138120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.138120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.379339 (E_RNA) where: Base-Base interactions energy: -60.515 where: short stacking energy: -23.904 Base-Backbone interact. energy: -0.077 local terms energy: -31.787966 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -59.540063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.540063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.310378 (E_RNA) where: Base-Base interactions energy: -32.177 where: short stacking energy: -14.129 Base-Backbone interact. energy: -0.050 local terms energy: -30.083792 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -109.635499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.635499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.647925 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.192 local terms energy: -38.959426 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -104.229410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.229410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.229410 (E_RNA) where: Base-Base interactions energy: -68.069 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.037 local terms energy: -36.123442 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -8.534 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -107.884039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.884039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.938215 (E_RNA) where: Base-Base interactions energy: -71.187 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.858 local terms energy: -35.892843 where: bonds (distance) C4'-P energy: -6.122 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -7.232 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -103.320158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.320158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412591 (E_RNA) where: Base-Base interactions energy: -67.429 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.592 local terms energy: -35.391438 where: bonds (distance) C4'-P energy: -5.875 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -9.481 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -99.005489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.005489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.025638 (E_RNA) where: Base-Base interactions energy: -68.315 where: short stacking energy: -28.606 Base-Backbone interact. energy: -0.000 local terms energy: -30.710222 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -6.091 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -2.907 tors. eta vs tors. theta energy: -6.515 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -100.370251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.370251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547334 (E_RNA) where: Base-Base interactions energy: -65.011 where: short stacking energy: -24.731 Base-Backbone interact. energy: -2.041 local terms energy: -33.495203 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -5.235 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -98.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.372287 (E_RNA) where: Base-Base interactions energy: -61.898 where: short stacking energy: -25.109 Base-Backbone interact. energy: -0.299 local terms energy: -36.175632 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -95.949607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.949607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.949607 (E_RNA) where: Base-Base interactions energy: -67.066 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.081 local terms energy: -28.802038 where: bonds (distance) C4'-P energy: -6.724 bonds (distance) P-C4' energy: -5.983 flat angles C4'-P-C4' energy: -4.833 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -7.127 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: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -97.720940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.720940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.753234 (E_RNA) where: Base-Base interactions energy: -64.024 where: short stacking energy: -24.751 Base-Backbone interact. energy: -0.765 local terms energy: -32.964272 where: bonds (distance) C4'-P energy: -4.864 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -89.359553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.359553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.359553 (E_RNA) where: Base-Base interactions energy: -61.866 where: short stacking energy: -21.247 Base-Backbone interact. energy: -0.089 local terms energy: -27.405144 where: bonds (distance) C4'-P energy: -4.900 bonds (distance) P-C4' energy: -4.923 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 0.900000 Total energy: -109.736594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.736594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.737012 (E_RNA) where: Base-Base interactions energy: -73.977 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.092 local terms energy: -35.667532 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -107.028882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.028882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.095822 (E_RNA) where: Base-Base interactions energy: -69.467 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.664 local terms energy: -36.964660 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -4.367 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -103.595913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.595913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.628553 (E_RNA) where: Base-Base interactions energy: -68.631 where: short stacking energy: -29.194 Base-Backbone interact. energy: -0.069 local terms energy: -34.928514 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -104.198128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.198128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.239930 (E_RNA) where: Base-Base interactions energy: -64.842 where: short stacking energy: -28.936 Base-Backbone interact. energy: -0.092 local terms energy: -39.306458 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -94.901735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.901735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.998662 (E_RNA) where: Base-Base interactions energy: -58.384 where: short stacking energy: -25.375 Base-Backbone interact. energy: 1.213 local terms energy: -37.827740 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -5.806 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -97.404833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.410038 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -24.635 Base-Backbone interact. energy: -0.176 local terms energy: -30.694014 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -5.112 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -92.667542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.667542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.718169 (E_RNA) where: Base-Base interactions energy: -66.765 where: short stacking energy: -25.578 Base-Backbone interact. energy: 0.214 local terms energy: -26.167381 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -3.287 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -94.771269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.771269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.771269 (E_RNA) where: Base-Base interactions energy: -63.644 where: short stacking energy: -24.795 Base-Backbone interact. energy: -0.804 local terms energy: -30.323534 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -5.711 flat angles P-C4'-P energy: -3.283 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -96.760810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.760810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.760810 (E_RNA) where: Base-Base interactions energy: -63.365 where: short stacking energy: -24.561 Base-Backbone interact. energy: -0.592 local terms energy: -32.804148 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -92.620325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.620325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.665657 (E_RNA) where: Base-Base interactions energy: -66.220 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.025 local terms energy: -26.420505 where: bonds (distance) C4'-P energy: -3.983 bonds (distance) P-C4' energy: -5.316 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -108.663690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.663690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.685170 (E_RNA) where: Base-Base interactions energy: -70.579 where: short stacking energy: -29.621 Base-Backbone interact. energy: -1.487 local terms energy: -36.619120 where: bonds (distance) C4'-P energy: -7.182 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -107.542945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.542945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.548134 (E_RNA) where: Base-Base interactions energy: -69.802 where: short stacking energy: -28.333 Base-Backbone interact. energy: -0.005 local terms energy: -37.741124 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.267 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -8.549 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: 29 Temperature: 1.000000 Total energy: -105.523373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.523373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.523373 (E_RNA) where: Base-Base interactions energy: -68.125 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.241 local terms energy: -37.157988 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.050000 Total energy: -104.922242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.922242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031916 (E_RNA) where: Base-Base interactions energy: -68.815 where: short stacking energy: -29.493 Base-Backbone interact. energy: -1.451 local terms energy: -34.765437 where: bonds (distance) C4'-P energy: -4.478 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -6.061 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -8.822 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -99.879254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.879254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.913052 (E_RNA) where: Base-Base interactions energy: -67.803 where: short stacking energy: -25.537 Base-Backbone interact. energy: -0.015 local terms energy: -32.094912 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -6.482 flat angles C4'-P-C4' energy: -6.053 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -103.828078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.828078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.898975 (E_RNA) where: Base-Base interactions energy: -70.529 where: short stacking energy: -25.359 Base-Backbone interact. energy: -0.002 local terms energy: -33.367606 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -94.015273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.015273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.015273 (E_RNA) where: Base-Base interactions energy: -66.326 where: short stacking energy: -26.327 Base-Backbone interact. energy: -0.378 local terms energy: -27.312161 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -4.375 flat angles C4'-P-C4' energy: -5.689 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -92.264667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.264667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.264667 (E_RNA) where: Base-Base interactions energy: -69.037 where: short stacking energy: -24.900 Base-Backbone interact. energy: -0.179 local terms energy: -23.048923 where: bonds (distance) C4'-P energy: -5.718 bonds (distance) P-C4' energy: -3.115 flat angles C4'-P-C4' energy: -4.733 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -5.360 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -94.404096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404096 (E_RNA) where: Base-Base interactions energy: -62.580 where: short stacking energy: -21.252 Base-Backbone interact. energy: 1.525 local terms energy: -33.349535 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -5.230 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: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -96.667653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.667653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.709640 (E_RNA) where: Base-Base interactions energy: -61.863 where: short stacking energy: -23.292 Base-Backbone interact. energy: -0.764 local terms energy: -34.082742 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -107.602826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.602826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.656504 (E_RNA) where: Base-Base interactions energy: -70.048 where: short stacking energy: -30.555 Base-Backbone interact. energy: -1.678 local terms energy: -35.930841 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.549 flat angles P-C4'-P energy: -3.575 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -106.581148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.581148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.598844 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.027 local terms energy: -37.406626 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -106.707325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.707325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.719793 (E_RNA) where: Base-Base interactions energy: -67.907 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.426 local terms energy: -38.386065 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.851 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -8.361 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -104.460934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.460934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.522201 (E_RNA) where: Base-Base interactions energy: -70.671 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.003 local terms energy: -33.847694 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -1.544 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -100.522007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.522007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.535841 (E_RNA) where: Base-Base interactions energy: -68.026 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.002 local terms energy: -32.507753 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -4.742 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -94.048354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.048354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.146141 (E_RNA) where: Base-Base interactions energy: -60.264 where: short stacking energy: -19.960 Base-Backbone interact. energy: -1.264 local terms energy: -32.618274 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -3.592 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -98.266081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.266081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.342948 (E_RNA) where: Base-Base interactions energy: -67.586 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.151 local terms energy: -30.605600 where: bonds (distance) C4'-P energy: -5.252 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -2.499 tors. eta vs tors. theta energy: -6.535 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -96.742447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.742447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.742793 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.041 local terms energy: -34.816079 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.269 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -8.435 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: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -91.645633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.645633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.645633 (E_RNA) where: Base-Base interactions energy: -61.736 where: short stacking energy: -24.035 Base-Backbone interact. energy: -0.079 local terms energy: -29.830905 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -5.466 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -89.242456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.242456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.249246 (E_RNA) where: Base-Base interactions energy: -60.345 where: short stacking energy: -25.009 Base-Backbone interact. energy: -0.004 local terms energy: -28.900414 where: bonds (distance) C4'-P energy: -3.796 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.047 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -7.783 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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -107.292099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.292099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.325383 (E_RNA) where: Base-Base interactions energy: -72.329 where: short stacking energy: -28.099 Base-Backbone interact. energy: -1.037 local terms energy: -33.959880 where: bonds (distance) C4'-P energy: -5.942 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -5.546 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -107.889821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.889821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.892181 (E_RNA) where: Base-Base interactions energy: -71.078 where: short stacking energy: -31.837 Base-Backbone interact. energy: -0.912 local terms energy: -35.902162 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -102.789459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.789459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921069 (E_RNA) where: Base-Base interactions energy: -67.601 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.017 local terms energy: -35.303373 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -104.924101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.924101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.030624 (E_RNA) where: Base-Base interactions energy: -65.688 where: short stacking energy: -26.368 Base-Backbone interact. energy: -2.312 local terms energy: -37.030909 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -7.230 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -7.011 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -101.580686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.580686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.580686 (E_RNA) where: Base-Base interactions energy: -64.923 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.002 local terms energy: -36.656061 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -0.850 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.150000 Total energy: -98.375610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.375610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.375610 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -26.755 Base-Backbone interact. energy: -1.154 local terms energy: -29.319642 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -4.935 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -94.136478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.136478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.195073 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -23.279 Base-Backbone interact. energy: -0.698 local terms energy: -30.081720 where: bonds (distance) C4'-P energy: -3.904 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -6.659 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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -94.180616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.180616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.244481 (E_RNA) where: Base-Base interactions energy: -57.742 where: short stacking energy: -20.429 Base-Backbone interact. energy: -0.573 local terms energy: -35.929576 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.920 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -5.684 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -97.047112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.047112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.117944 (E_RNA) where: Base-Base interactions energy: -62.034 where: short stacking energy: -23.606 Base-Backbone interact. energy: -0.003 local terms energy: -35.080627 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -5.237 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -8.259 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -91.496956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.496956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.764929 (E_RNA) where: Base-Base interactions energy: -57.773 where: short stacking energy: -20.219 Base-Backbone interact. energy: -0.143 local terms energy: -33.849052 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -7.212 flat angles C4'-P-C4' energy: -8.643 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -107.308133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.308133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.308133 (E_RNA) where: Base-Base interactions energy: -69.695 where: short stacking energy: -29.575 Base-Backbone interact. energy: -0.329 local terms energy: -37.284217 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -103.255692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255692 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.506 local terms energy: -37.881315 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -104.186696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.186696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188409 (E_RNA) where: Base-Base interactions energy: -70.809 where: short stacking energy: -26.557 Base-Backbone interact. energy: -0.143 local terms energy: -33.237157 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -5.022 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -8.108 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -103.898837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.898837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.940927 (E_RNA) where: Base-Base interactions energy: -69.411 where: short stacking energy: -30.451 Base-Backbone interact. energy: -1.389 local terms energy: -33.141650 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -104.507607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.507607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.564242 (E_RNA) where: Base-Base interactions energy: -68.417 where: short stacking energy: -24.344 Base-Backbone interact. energy: -0.437 local terms energy: -35.709689 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -102.919740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.919740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.919740 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.403 local terms energy: -33.017501 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -4.015 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -98.262542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.262542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.356865 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -27.686 Base-Backbone interact. energy: -0.775 local terms energy: -29.760707 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -99.927581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.927581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.017820 (E_RNA) where: Base-Base interactions energy: -65.891 where: short stacking energy: -26.837 Base-Backbone interact. energy: -1.333 local terms energy: -32.794345 where: bonds (distance) C4'-P energy: -5.465 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -7.474 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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -97.010939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.010939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.057365 (E_RNA) where: Base-Base interactions energy: -63.900 where: short stacking energy: -23.179 Base-Backbone interact. energy: -0.000 local terms energy: -33.157030 where: bonds (distance) C4'-P energy: -4.836 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -7.589 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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -93.168395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.207448 (E_RNA) where: Base-Base interactions energy: -64.545 where: short stacking energy: -26.028 Base-Backbone interact. energy: -0.000 local terms energy: -28.662213 where: bonds (distance) C4'-P energy: -5.058 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -4.474 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -107.717503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.728967 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -29.263 Base-Backbone interact. energy: -0.949 local terms energy: -34.433767 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -6.863 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -108.843602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.954747 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -31.497 Base-Backbone interact. energy: -1.245 local terms energy: -37.438286 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -8.211 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -103.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.580177 (E_RNA) where: Base-Base interactions energy: -70.305 where: short stacking energy: -24.780 Base-Backbone interact. energy: 0.435 local terms energy: -33.710107 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.098 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -101.603772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.603772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.860772 (E_RNA) where: Base-Base interactions energy: -68.587 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.556 local terms energy: -32.717177 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -2.671 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -9.053 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -97.106210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.106210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.138161 (E_RNA) where: Base-Base interactions energy: -63.863 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.009 local terms energy: -33.266208 where: bonds (distance) C4'-P energy: -4.152 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -7.215 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: 33 Temperature: 1.150000 Total energy: -97.733232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.733232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.733232 (E_RNA) where: Base-Base interactions energy: -62.611 where: short stacking energy: -27.443 Base-Backbone interact. energy: -1.766 local terms energy: -33.356805 where: bonds (distance) C4'-P energy: -7.894 bonds (distance) P-C4' energy: -5.293 flat angles C4'-P-C4' energy: -6.541 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.200000 Total energy: -96.895129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.895129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.003476 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.366 local terms energy: -33.658561 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -4.104 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -9.071 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -95.314273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.314273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.325735 (E_RNA) where: Base-Base interactions energy: -63.855 where: short stacking energy: -22.767 Base-Backbone interact. energy: -1.822 local terms energy: -29.648692 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -2.603 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -92.497907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.497907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.793444 (E_RNA) where: Base-Base interactions energy: -58.827 where: short stacking energy: -22.260 Base-Backbone interact. energy: -0.486 local terms energy: -33.481084 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.296 (S_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: 33 Temperature: 1.350000 Total energy: -89.480039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.480039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496691 (E_RNA) where: Base-Base interactions energy: -62.547 where: short stacking energy: -23.637 Base-Backbone interact. energy: -0.002 local terms energy: -26.947583 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -6.612 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -4.116 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -109.440352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.440352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.471659 (E_RNA) where: Base-Base interactions energy: -76.023 where: short stacking energy: -32.078 Base-Backbone interact. energy: -0.006 local terms energy: -33.442913 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -2.782 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -107.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.809953 (E_RNA) where: Base-Base interactions energy: -69.810 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.536 local terms energy: -37.464153 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -7.495 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -102.713300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.713300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.713300 (E_RNA) where: Base-Base interactions energy: -67.562 where: short stacking energy: -27.840 Base-Backbone interact. energy: -0.135 local terms energy: -35.015926 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: -0.000 (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: 34 Temperature: 1.050000 Total energy: -103.013744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.013744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.199214 (E_RNA) where: Base-Base interactions energy: -69.051 where: short stacking energy: -29.770 Base-Backbone interact. energy: -0.009 local terms energy: -34.138781 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -99.439454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.439454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.477927 (E_RNA) where: Base-Base interactions energy: -65.640 where: short stacking energy: -26.873 Base-Backbone interact. energy: -0.657 local terms energy: -33.180937 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -103.017898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.017898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.017898 (E_RNA) where: Base-Base interactions energy: -67.798 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.057 local terms energy: -35.162603 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -99.946992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.946992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.977033 (E_RNA) where: Base-Base interactions energy: -64.543 where: short stacking energy: -23.464 Base-Backbone interact. energy: -0.002 local terms energy: -35.432601 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -6.225 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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -102.695055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.695055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.695055 (E_RNA) where: Base-Base interactions energy: -67.912 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.586 local terms energy: -34.197153 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -8.004 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -93.233605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.233605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.233605 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -25.482 Base-Backbone interact. energy: -0.000 local terms energy: -31.285696 where: bonds (distance) C4'-P energy: -4.119 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -3.035 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -93.594236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.594236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.600048 (E_RNA) where: Base-Base interactions energy: -61.025 where: short stacking energy: -22.895 Base-Backbone interact. energy: 0.656 local terms energy: -33.230671 where: bonds (distance) C4'-P energy: -4.790 bonds (distance) P-C4' energy: -6.309 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -109.462473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.462473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.462473 (E_RNA) where: Base-Base interactions energy: -71.971 where: short stacking energy: -31.380 Base-Backbone interact. energy: -0.997 local terms energy: -36.494361 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -5.853 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: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -103.510758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.510758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.510758 (E_RNA) where: Base-Base interactions energy: -66.574 where: short stacking energy: -24.187 Base-Backbone interact. energy: -0.077 local terms energy: -36.860047 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -102.112271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.112271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.112271 (E_RNA) where: Base-Base interactions energy: -66.877 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.559 local terms energy: -34.676383 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -5.125 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -104.912340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.912340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.992888 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -34.912 Base-Backbone interact. energy: -0.154 local terms energy: -36.677128 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -102.913296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.913296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.960078 (E_RNA) where: Base-Base interactions energy: -68.579 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.661 local terms energy: -33.719957 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -6.046 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -101.915947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.956133 (E_RNA) where: Base-Base interactions energy: -69.745 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.538 local terms energy: -31.673211 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -5.775 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -5.815 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -95.041529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.041529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.062558 (E_RNA) where: Base-Base interactions energy: -63.087 where: short stacking energy: -26.376 Base-Backbone interact. energy: -1.334 local terms energy: -30.641580 where: bonds (distance) C4'-P energy: -3.991 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -5.947 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -93.600654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.600654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.803976 (E_RNA) where: Base-Base interactions energy: -60.990 where: short stacking energy: -24.392 Base-Backbone interact. energy: -1.379 local terms energy: -31.435406 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -98.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.779591 (E_RNA) where: Base-Base interactions energy: -66.957 where: short stacking energy: -26.893 Base-Backbone interact. energy: -0.653 local terms energy: -31.168937 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -3.561 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.815 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: 35 Temperature: 1.350000 Total energy: -88.789725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.888412 (E_RNA) where: Base-Base interactions energy: -57.821 where: short stacking energy: -21.147 Base-Backbone interact. energy: -0.024 local terms energy: -31.043055 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -5.183 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -105.754735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.754735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.776576 (E_RNA) where: Base-Base interactions energy: -70.282 where: short stacking energy: -28.757 Base-Backbone interact. energy: -1.823 local terms energy: -33.672081 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -107.608311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.608311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.608311 (E_RNA) where: Base-Base interactions energy: -75.056 where: short stacking energy: -33.293 Base-Backbone interact. energy: -0.120 local terms energy: -32.432440 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -5.695 flat angles C4'-P-C4' energy: -6.125 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -106.296927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.296927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.338658 (E_RNA) where: Base-Base interactions energy: -69.909 where: short stacking energy: -28.348 Base-Backbone interact. energy: -1.094 local terms energy: -35.335122 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -96.531047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.531047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.623152 (E_RNA) where: Base-Base interactions energy: -62.524 where: short stacking energy: -21.844 Base-Backbone interact. energy: -0.214 local terms energy: -33.885862 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.695 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -5.113 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -99.994170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.994170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.124572 (E_RNA) where: Base-Base interactions energy: -68.147 where: short stacking energy: -28.405 Base-Backbone interact. energy: -1.255 local terms energy: -30.722496 where: bonds (distance) C4'-P energy: -5.873 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -4.176 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -96.338429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.338429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.349461 (E_RNA) where: Base-Base interactions energy: -60.770 where: short stacking energy: -21.630 Base-Backbone interact. energy: -0.925 local terms energy: -34.654548 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -5.005 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: 36 Temperature: 1.200000 Total energy: -92.552482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.552482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.552482 (E_RNA) where: Base-Base interactions energy: -60.245 where: short stacking energy: -23.543 Base-Backbone interact. energy: 0.293 local terms energy: -32.600941 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -95.353377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.353377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.395845 (E_RNA) where: Base-Base interactions energy: -61.810 where: short stacking energy: -25.795 Base-Backbone interact. energy: -1.217 local terms energy: -32.369021 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.474 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -5.343 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: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -90.614036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.614036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.880705 (E_RNA) where: Base-Base interactions energy: -58.556 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.182 local terms energy: -32.142617 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -3.701 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -72.561053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.561053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.675685 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -14.766 Base-Backbone interact. energy: -0.017 local terms energy: -25.828651 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -106.672366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.672366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.685682 (E_RNA) where: Base-Base interactions energy: -68.224 where: short stacking energy: -27.188 Base-Backbone interact. energy: -1.451 local terms energy: -37.010059 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -7.012 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -110.070724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.070724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.074604 (E_RNA) where: Base-Base interactions energy: -72.691 where: short stacking energy: -31.966 Base-Backbone interact. energy: -0.028 local terms energy: -37.355987 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -105.510774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.510774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.510774 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -26.319 Base-Backbone interact. energy: -1.420 local terms energy: -36.512667 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -102.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.856871 (E_RNA) where: Base-Base interactions energy: -69.541 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.404 local terms energy: -32.912069 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -5.929 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -100.594710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.594710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.623942 (E_RNA) where: Base-Base interactions energy: -64.720 where: short stacking energy: -25.609 Base-Backbone interact. energy: -0.008 local terms energy: -35.896121 where: bonds (distance) C4'-P energy: -8.015 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -5.429 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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -102.466326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.466326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.475861 (E_RNA) where: Base-Base interactions energy: -66.553 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.496 local terms energy: -35.427473 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -8.489 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -100.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.574347 (E_RNA) where: Base-Base interactions energy: -64.035 where: short stacking energy: -26.224 Base-Backbone interact. energy: -1.028 local terms energy: -35.510917 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -7.641 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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -98.698662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.698662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.735289 (E_RNA) where: Base-Base interactions energy: -65.096 where: short stacking energy: -26.916 Base-Backbone interact. energy: -0.010 local terms energy: -33.628397 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -6.989 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -94.757238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.757238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.766608 (E_RNA) where: Base-Base interactions energy: -63.776 where: short stacking energy: -24.398 Base-Backbone interact. energy: -0.327 local terms energy: -30.663060 where: bonds (distance) C4'-P energy: -3.683 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.293 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -6.693 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -89.759424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.759424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.794278 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -20.608 Base-Backbone interact. energy: -0.026 local terms energy: -32.237691 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -6.873 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -7.081 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -104.882070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.882070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.882070 (E_RNA) where: Base-Base interactions energy: -65.705 where: short stacking energy: -25.347 Base-Backbone interact. energy: -0.948 local terms energy: -38.228636 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -104.874232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.874232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.920773 (E_RNA) where: Base-Base interactions energy: -67.763 where: short stacking energy: -29.080 Base-Backbone interact. energy: -1.481 local terms energy: -35.677217 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -104.955280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.955280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.973644 (E_RNA) where: Base-Base interactions energy: -71.559 where: short stacking energy: -28.595 Base-Backbone interact. energy: -0.259 local terms energy: -33.155645 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -1.532 tors. eta vs tors. theta energy: -9.421 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -104.514678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.514678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.584517 (E_RNA) where: Base-Base interactions energy: -68.181 where: short stacking energy: -30.134 Base-Backbone interact. energy: -1.676 local terms energy: -34.727783 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -99.600019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.600019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.854762 (E_RNA) where: Base-Base interactions energy: -64.229 where: short stacking energy: -26.378 Base-Backbone interact. energy: -0.052 local terms energy: -35.573968 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -6.660 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -99.901710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.901710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.901710 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -28.009 Base-Backbone interact. energy: -0.378 local terms energy: -30.984629 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -6.459 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -94.356386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.356386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.366960 (E_RNA) where: Base-Base interactions energy: -64.706 where: short stacking energy: -24.652 Base-Backbone interact. energy: -1.057 local terms energy: -28.603461 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -95.844144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.844144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.182703 (E_RNA) where: Base-Base interactions energy: -66.647 where: short stacking energy: -29.034 Base-Backbone interact. energy: -0.125 local terms energy: -29.410154 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -5.220 flat angles C4'-P-C4' energy: -6.380 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -90.099637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.099637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.113609 (E_RNA) where: Base-Base interactions energy: -60.309 where: short stacking energy: -23.607 Base-Backbone interact. energy: -0.960 local terms energy: -28.844417 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -7.731 flat angles C4'-P-C4' energy: -7.221 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -92.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.039704 (E_RNA) where: Base-Base interactions energy: -57.957 where: short stacking energy: -21.921 Base-Backbone interact. energy: -1.247 local terms energy: -32.836003 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -6.022 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -107.258905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.258905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275617 (E_RNA) where: Base-Base interactions energy: -70.984 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.264 local terms energy: -36.027718 where: bonds (distance) C4'-P energy: -7.745 bonds (distance) P-C4' energy: -7.469 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -106.394144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.417899 (E_RNA) where: Base-Base interactions energy: -72.145 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.496 local terms energy: -33.777327 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.024 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -106.913208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.913208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.941171 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -28.040 Base-Backbone interact. energy: -0.337 local terms energy: -35.085006 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -8.209 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -104.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.818707 (E_RNA) where: Base-Base interactions energy: -67.246 where: short stacking energy: -27.177 Base-Backbone interact. energy: -0.525 local terms energy: -37.047908 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -7.800 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -99.201454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.201454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.315572 (E_RNA) where: Base-Base interactions energy: -65.504 where: short stacking energy: -28.721 Base-Backbone interact. energy: -0.000 local terms energy: -33.811178 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -101.144860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.144860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.188685 (E_RNA) where: Base-Base interactions energy: -68.798 where: short stacking energy: -27.377 Base-Backbone interact. energy: -0.437 local terms energy: -31.953767 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -95.723735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.723735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.723832 (E_RNA) where: Base-Base interactions energy: -63.066 where: short stacking energy: -24.807 Base-Backbone interact. energy: -0.281 local terms energy: -32.376710 where: bonds (distance) C4'-P energy: -4.872 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -6.167 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -92.704600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.704600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.721593 (E_RNA) where: Base-Base interactions energy: -56.344 where: short stacking energy: -23.274 Base-Backbone interact. energy: -0.004 local terms energy: -36.373276 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -97.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.220565 (E_RNA) where: Base-Base interactions energy: -65.744 where: short stacking energy: -26.096 Base-Backbone interact. energy: -0.000 local terms energy: -31.476523 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: -0.000 (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: 39 Temperature: 1.350000 Total energy: -89.589234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.589234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.792610 (E_RNA) where: Base-Base interactions energy: -59.311 where: short stacking energy: -21.464 Base-Backbone interact. energy: -0.216 local terms energy: -30.265710 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -2.639 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -107.902652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.902652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.949048 (E_RNA) where: Base-Base interactions energy: -69.483 where: short stacking energy: -28.453 Base-Backbone interact. energy: -2.236 local terms energy: -36.229819 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -7.702 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -107.716887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.716887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.716887 (E_RNA) where: Base-Base interactions energy: -72.696 where: short stacking energy: -29.173 Base-Backbone interact. energy: -1.594 local terms energy: -33.427185 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -6.370 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.000000 Total energy: -104.306996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.306996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.376411 (E_RNA) where: Base-Base interactions energy: -67.646 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.032 local terms energy: -36.698566 where: bonds (distance) C4'-P energy: -5.664 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -8.917 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -103.588006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.588006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.588006 (E_RNA) where: Base-Base interactions energy: -70.051 where: short stacking energy: -28.784 Base-Backbone interact. energy: -0.259 local terms energy: -33.277502 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -5.009 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.100000 Total energy: -99.976203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.976203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.002468 (E_RNA) where: Base-Base interactions energy: -70.932 where: short stacking energy: -27.580 Base-Backbone interact. energy: -0.064 local terms energy: -29.005870 where: bonds (distance) C4'-P energy: -7.068 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -5.390 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -98.960471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.960471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.981168 (E_RNA) where: Base-Base interactions energy: -67.137 where: short stacking energy: -25.554 Base-Backbone interact. energy: -0.069 local terms energy: -31.775722 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -5.397 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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -95.514292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.514292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.541983 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.121 local terms energy: -32.262163 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -93.796289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.796289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.802343 (E_RNA) where: Base-Base interactions energy: -65.145 where: short stacking energy: -24.369 Base-Backbone interact. energy: -0.348 local terms energy: -28.308961 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -6.541 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -3.084 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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -94.534954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.534954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.534954 (E_RNA) where: Base-Base interactions energy: -63.472 where: short stacking energy: -23.433 Base-Backbone interact. energy: -0.242 local terms energy: -30.820650 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -4.497 flat angles P-C4'-P energy: -4.446 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -85.972263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.972263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.065477 (E_RNA) where: Base-Base interactions energy: -58.824 where: short stacking energy: -20.105 Base-Backbone interact. energy: -0.000 local terms energy: -27.241421 where: bonds (distance) C4'-P energy: -4.685 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -3.064 tors. eta vs tors. theta energy: -4.198 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.379793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.379793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.396529 (E_RNA) where: Base-Base interactions energy: -74.009 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.001 local terms energy: -34.386853 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -7.556 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -105.826036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850241 (E_RNA) where: Base-Base interactions energy: -69.820 where: short stacking energy: -25.822 Base-Backbone interact. energy: -0.678 local terms energy: -35.352747 where: bonds (distance) C4'-P energy: -6.772 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.483 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -105.110879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.110879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.190252 (E_RNA) where: Base-Base interactions energy: -70.264 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.305 local terms energy: -34.620844 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -8.700 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -105.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.077999 (E_RNA) where: Base-Base interactions energy: -71.168 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.068 local terms energy: -33.842853 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -1.915 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -102.314636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.314636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349840 (E_RNA) where: Base-Base interactions energy: -65.487 where: short stacking energy: -28.486 Base-Backbone interact. energy: -1.332 local terms energy: -35.530097 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -4.441 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -94.046465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.046465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.133000 (E_RNA) where: Base-Base interactions energy: -64.043 where: short stacking energy: -27.545 Base-Backbone interact. energy: -0.105 local terms energy: -29.984599 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -3.912 flat angles C4'-P-C4' energy: -5.279 flat angles P-C4'-P energy: -4.918 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -99.904065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.904065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.958433 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -23.913 Base-Backbone interact. energy: -0.095 local terms energy: -31.582456 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -95.436129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.436129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.473325 (E_RNA) where: Base-Base interactions energy: -65.571 where: short stacking energy: -25.124 Base-Backbone interact. energy: -1.267 local terms energy: -28.635406 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -6.717 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -3.036 tors. eta vs tors. theta energy: -5.522 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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -94.071721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.071721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.165360 (E_RNA) where: Base-Base interactions energy: -65.007 where: short stacking energy: -31.731 Base-Backbone interact. energy: -0.588 local terms energy: -28.570841 where: bonds (distance) C4'-P energy: -4.334 bonds (distance) P-C4' energy: -5.039 flat angles C4'-P-C4' energy: -6.780 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -7.275 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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -95.000573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.000573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.080505 (E_RNA) where: Base-Base interactions energy: -66.999 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.266 local terms energy: -27.816045 where: bonds (distance) C4'-P energy: -4.006 bonds (distance) P-C4' energy: -6.365 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -7.438 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: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -106.745587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.745587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.917329 (E_RNA) where: Base-Base interactions energy: -68.865 where: short stacking energy: -29.054 Base-Backbone interact. energy: -0.996 local terms energy: -37.055673 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -110.793014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.793014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.954992 (E_RNA) where: Base-Base interactions energy: -72.692 where: short stacking energy: -32.475 Base-Backbone interact. energy: -0.272 local terms energy: -37.991523 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -7.110 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: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -103.469833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.469833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.469833 (E_RNA) where: Base-Base interactions energy: -66.344 where: short stacking energy: -27.079 Base-Backbone interact. energy: -0.909 local terms energy: -36.216927 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -5.321 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -102.904514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.904514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.904514 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.054 local terms energy: -35.659163 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -102.772677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.772677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.779614 (E_RNA) where: Base-Base interactions energy: -67.591 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.797 local terms energy: -34.392432 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -102.678725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.678725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.690147 (E_RNA) where: Base-Base interactions energy: -68.361 where: short stacking energy: -29.942 Base-Backbone interact. energy: -1.186 local terms energy: -33.142914 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.187 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -8.232 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -92.747568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.747568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.747568 (E_RNA) where: Base-Base interactions energy: -60.464 where: short stacking energy: -24.158 Base-Backbone interact. energy: -0.232 local terms energy: -32.052362 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: -0.000 (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: 42 Temperature: 1.250000 Total energy: -93.955609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.955609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.972197 (E_RNA) where: Base-Base interactions energy: -65.623 where: short stacking energy: -27.435 Base-Backbone interact. energy: -0.417 local terms energy: -27.932067 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -6.391 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -96.735932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.033187 (E_RNA) where: Base-Base interactions energy: -64.874 where: short stacking energy: -30.629 Base-Backbone interact. energy: -0.121 local terms energy: -32.038226 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.806 flat angles C4'-P-C4' energy: -5.432 flat angles P-C4'-P energy: -1.992 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.297 (S_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: 42 Temperature: 1.350000 Total energy: -93.216389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.216389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.238378 (E_RNA) where: Base-Base interactions energy: -60.251 where: short stacking energy: -31.709 Base-Backbone interact. energy: -0.000 local terms energy: -32.987254 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -6.020 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -6.580 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -105.493309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.493309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.493309 (E_RNA) where: Base-Base interactions energy: -68.710 where: short stacking energy: -26.158 Base-Backbone interact. energy: -0.406 local terms energy: -36.377164 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.554 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -106.866114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.866114 (E_RNA) where: Base-Base interactions energy: -70.324 where: short stacking energy: -26.499 Base-Backbone interact. energy: -0.002 local terms energy: -36.539849 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -107.179306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.179306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.187629 (E_RNA) where: Base-Base interactions energy: -67.882 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.958 local terms energy: -38.348049 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -105.239194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.239194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.499061 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -28.648 Base-Backbone interact. energy: -0.711 local terms energy: -36.248504 where: bonds (distance) C4'-P energy: -6.242 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -99.841192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.841192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.841192 (E_RNA) where: Base-Base interactions energy: -67.640 where: short stacking energy: -27.068 Base-Backbone interact. energy: -0.015 local terms energy: -32.186377 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 1.150000 Total energy: -99.187332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.187332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.221599 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -26.717 Base-Backbone interact. energy: -1.226 local terms energy: -32.511575 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -4.700 flat angles C4'-P-C4' energy: -5.306 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -102.345336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.351037 (E_RNA) where: Base-Base interactions energy: -69.190 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.000 local terms energy: -33.160766 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -7.170 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -5.996 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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -99.039767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.039767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.081189 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.000 local terms energy: -35.464952 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -7.435 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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -92.453973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.453973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.521043 (E_RNA) where: Base-Base interactions energy: -64.754 where: short stacking energy: -28.586 Base-Backbone interact. energy: 0.314 local terms energy: -28.080331 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -4.149 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: 0.347 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -88.824279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.824279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.920738 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -19.237 Base-Backbone interact. energy: -0.082 local terms energy: -30.910401 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -107.608264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.608264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.654412 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -31.496 Base-Backbone interact. energy: 0.293 local terms energy: -38.414348 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -109.194509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.194509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.308362 (E_RNA) where: Base-Base interactions energy: -73.568 where: short stacking energy: -30.867 Base-Backbone interact. energy: -1.635 local terms energy: -34.105585 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -7.745 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -101.272006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.272006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.419337 (E_RNA) where: Base-Base interactions energy: -66.778 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.098 local terms energy: -34.543693 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -4.950 flat angles P-C4'-P energy: -5.803 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -103.254786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.254786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262913 (E_RNA) where: Base-Base interactions energy: -71.054 where: short stacking energy: -31.614 Base-Backbone interact. energy: -0.000 local terms energy: -32.208352 where: bonds (distance) C4'-P energy: -6.353 bonds (distance) P-C4' energy: -6.193 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -8.118 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -103.908370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.908370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.908370 (E_RNA) where: Base-Base interactions energy: -66.521 where: short stacking energy: -23.659 Base-Backbone interact. energy: -0.447 local terms energy: -36.940713 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -95.576139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.576139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.783128 (E_RNA) where: Base-Base interactions energy: -65.115 where: short stacking energy: -24.358 Base-Backbone interact. energy: 0.241 local terms energy: -30.909137 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -3.892 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -98.511001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.511001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.511001 (E_RNA) where: Base-Base interactions energy: -66.105 where: short stacking energy: -26.960 Base-Backbone interact. energy: -0.348 local terms energy: -32.058735 where: bonds (distance) C4'-P energy: -5.130 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 1.250000 Total energy: -95.295236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.295236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.304429 (E_RNA) where: Base-Base interactions energy: -59.179 where: short stacking energy: -20.581 Base-Backbone interact. energy: -0.447 local terms energy: -35.678981 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -91.974388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.974388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.158881 (E_RNA) where: Base-Base interactions energy: -60.401 where: short stacking energy: -24.486 Base-Backbone interact. energy: -0.124 local terms energy: -31.634307 where: bonds (distance) C4'-P energy: -5.116 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -92.948581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.948581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.974314 (E_RNA) where: Base-Base interactions energy: -64.812 where: short stacking energy: -24.622 Base-Backbone interact. energy: -0.455 local terms energy: -27.707396 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -6.424 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -111.785594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.785594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.816241 (E_RNA) where: Base-Base interactions energy: -73.971 where: short stacking energy: -29.573 Base-Backbone interact. energy: -0.869 local terms energy: -36.975996 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -7.397 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -111.574392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.592215 (E_RNA) where: Base-Base interactions energy: -73.416 where: short stacking energy: -29.274 Base-Backbone interact. energy: -1.384 local terms energy: -36.792807 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -110.806312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.806312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.861230 (E_RNA) where: Base-Base interactions energy: -72.823 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.001 local terms energy: -38.037709 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -101.990154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.990154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.215041 (E_RNA) where: Base-Base interactions energy: -68.621 where: short stacking energy: -26.509 Base-Backbone interact. energy: -0.331 local terms energy: -33.263224 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -5.592 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -101.047822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.047822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.078072 (E_RNA) where: Base-Base interactions energy: -65.193 where: short stacking energy: -28.149 Base-Backbone interact. energy: -1.432 local terms energy: -34.452611 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -100.076265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.076265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.076265 (E_RNA) where: Base-Base interactions energy: -68.238 where: short stacking energy: -26.556 Base-Backbone interact. energy: 0.057 local terms energy: -31.894518 where: bonds (distance) C4'-P energy: -3.796 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -97.848946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.848946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.848946 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -24.500 Base-Backbone interact. energy: -1.746 local terms energy: -32.322345 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -6.931 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 1.250000 Total energy: -98.991773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.011173 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -22.395 Base-Backbone interact. energy: 0.178 local terms energy: -34.761539 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -5.890 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -5.148 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: 45 Temperature: 1.300000 Total energy: -94.785881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.785881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.811823 (E_RNA) where: Base-Base interactions energy: -60.633 where: short stacking energy: -22.415 Base-Backbone interact. energy: -0.002 local terms energy: -34.177284 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.085 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -87.672863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.672863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.142542 (E_RNA) where: Base-Base interactions energy: -54.226 where: short stacking energy: -25.919 Base-Backbone interact. energy: -1.027 local terms energy: -32.889500 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -5.665 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -105.253565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.253565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.253565 (E_RNA) where: Base-Base interactions energy: -69.490 where: short stacking energy: -28.958 Base-Backbone interact. energy: -1.019 local terms energy: -34.745123 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -107.448142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.448142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.498477 (E_RNA) where: Base-Base interactions energy: -70.143 where: short stacking energy: -27.661 Base-Backbone interact. energy: -1.255 local terms energy: -36.101069 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -7.397 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -104.142637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.142637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.142637 (E_RNA) where: Base-Base interactions energy: -70.223 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.856 local terms energy: -33.063496 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -4.595 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -107.061978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.102570 (E_RNA) where: Base-Base interactions energy: -72.698 where: short stacking energy: -33.637 Base-Backbone interact. energy: -0.060 local terms energy: -34.344812 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -4.023 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -100.618636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.618636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.618636 (E_RNA) where: Base-Base interactions energy: -65.173 where: short stacking energy: -24.264 Base-Backbone interact. energy: -0.506 local terms energy: -34.939162 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -99.900280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.900280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966640 (E_RNA) where: Base-Base interactions energy: -65.199 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.471 local terms energy: -34.296309 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -3.713 tors. eta vs tors. theta energy: -7.264 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -99.413456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.413456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.464386 (E_RNA) where: Base-Base interactions energy: -62.770 where: short stacking energy: -26.067 Base-Backbone interact. energy: -0.391 local terms energy: -36.303935 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -95.124149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.220165 (E_RNA) where: Base-Base interactions energy: -63.179 where: short stacking energy: -23.028 Base-Backbone interact. energy: 0.825 local terms energy: -32.866068 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -94.141837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.141837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.141837 (E_RNA) where: Base-Base interactions energy: -62.241 where: short stacking energy: -24.362 Base-Backbone interact. energy: -0.005 local terms energy: -31.895649 where: bonds (distance) C4'-P energy: -6.076 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.350000 Total energy: -89.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.776504 (E_RNA) where: Base-Base interactions energy: -58.967 where: short stacking energy: -23.647 Base-Backbone interact. energy: -0.822 local terms energy: -29.987532 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -3.939 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -7.620 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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -107.924067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.924067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.947369 (E_RNA) where: Base-Base interactions energy: -72.210 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.581 local terms energy: -35.156555 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -107.528859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.528859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.551199 (E_RNA) where: Base-Base interactions energy: -70.924 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.009 local terms energy: -36.617767 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -4.571 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -8.680 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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -103.989896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.989896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.022631 (E_RNA) where: Base-Base interactions energy: -65.033 where: short stacking energy: -25.907 Base-Backbone interact. energy: -0.432 local terms energy: -38.557211 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -104.119581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.119581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.119581 (E_RNA) where: Base-Base interactions energy: -71.548 where: short stacking energy: -30.022 Base-Backbone interact. energy: -0.264 local terms energy: -32.307549 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -5.218 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -2.282 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.100000 Total energy: -104.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281554 (E_RNA) where: Base-Base interactions energy: -68.230 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.960 local terms energy: -35.091025 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -5.447 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -6.284 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -99.584137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.584137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.598594 (E_RNA) where: Base-Base interactions energy: -67.262 where: short stacking energy: -25.904 Base-Backbone interact. energy: -0.074 local terms energy: -32.262624 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -100.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.784622 (E_RNA) where: Base-Base interactions energy: -65.757 where: short stacking energy: -26.301 Base-Backbone interact. energy: -0.004 local terms energy: -35.022894 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -6.852 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -93.301489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.301489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.301489 (E_RNA) where: Base-Base interactions energy: -62.479 where: short stacking energy: -24.115 Base-Backbone interact. energy: -1.159 local terms energy: -29.663584 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -5.635 flat angles C4'-P-C4' energy: -6.365 flat angles P-C4'-P energy: -2.929 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.300000 Total energy: -95.540775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.540775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.540775 (E_RNA) where: Base-Base interactions energy: -60.433 where: short stacking energy: -22.865 Base-Backbone interact. energy: -1.526 local terms energy: -33.580992 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -5.551 flat angles C4'-P-C4' energy: -6.469 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -6.814 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -93.265754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.265754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.284489 (E_RNA) where: Base-Base interactions energy: -58.450 where: short stacking energy: -24.194 Base-Backbone interact. energy: -0.001 local terms energy: -34.833221 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -105.093156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.093156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.197309 (E_RNA) where: Base-Base interactions energy: -66.421 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.870 local terms energy: -37.905978 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -6.767 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -108.413106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.413106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.427643 (E_RNA) where: Base-Base interactions energy: -72.852 where: short stacking energy: -31.998 Base-Backbone interact. energy: -1.283 local terms energy: -34.292307 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -4.564 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -8.428 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -102.698810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.698810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.698810 (E_RNA) where: Base-Base interactions energy: -68.855 where: short stacking energy: -28.656 Base-Backbone interact. energy: -1.382 local terms energy: -32.461808 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -6.757 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -102.660302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.660302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.660302 (E_RNA) where: Base-Base interactions energy: -66.797 where: short stacking energy: -26.989 Base-Backbone interact. energy: -0.000 local terms energy: -35.863557 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.100000 Total energy: -100.780237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.780237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.780237 (E_RNA) where: Base-Base interactions energy: -75.389 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.034 local terms energy: -25.356841 where: bonds (distance) C4'-P energy: -5.166 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -4.367 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -7.854 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -101.892295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.892295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.981405 (E_RNA) where: Base-Base interactions energy: -67.023 where: short stacking energy: -28.229 Base-Backbone interact. energy: -1.736 local terms energy: -33.222491 where: bonds (distance) C4'-P energy: -4.836 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -8.010 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -103.779593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.779593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.792263 (E_RNA) where: Base-Base interactions energy: -68.479 where: short stacking energy: -28.354 Base-Backbone interact. energy: -0.306 local terms energy: -35.007047 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -6.473 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -9.187 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -90.074675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.074675 (E_RNA) where: Base-Base interactions energy: -55.306 where: short stacking energy: -20.040 Base-Backbone interact. energy: -0.040 local terms energy: -34.728737 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -5.561 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -93.253100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.253100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.261809 (E_RNA) where: Base-Base interactions energy: -61.020 where: short stacking energy: -18.668 Base-Backbone interact. energy: -0.005 local terms energy: -32.237145 where: bonds (distance) C4'-P energy: -6.375 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -3.340 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -97.369547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.369547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.641138 (E_RNA) where: Base-Base interactions energy: -65.722 where: short stacking energy: -26.509 Base-Backbone interact. energy: -0.001 local terms energy: -31.917527 where: bonds (distance) C4'-P energy: -4.136 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -6.068 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: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -109.638203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.671064 (E_RNA) where: Base-Base interactions energy: -72.239 where: short stacking energy: -29.976 Base-Backbone interact. energy: -0.000 local terms energy: -37.431706 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -108.535125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.535125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.535125 (E_RNA) where: Base-Base interactions energy: -73.855 where: short stacking energy: -29.241 Base-Backbone interact. energy: -0.843 local terms energy: -33.838030 where: bonds (distance) C4'-P energy: -6.349 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.986 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -105.947098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.947098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.948310 (E_RNA) where: Base-Base interactions energy: -68.749 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.468 local terms energy: -36.730705 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -102.031827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.031827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.066899 (E_RNA) where: Base-Base interactions energy: -66.116 where: short stacking energy: -24.475 Base-Backbone interact. energy: -0.106 local terms energy: -35.845031 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -6.122 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -9.245 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: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -99.054069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.054069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.054069 (E_RNA) where: Base-Base interactions energy: -67.533 where: short stacking energy: -21.112 Base-Backbone interact. energy: -0.099 local terms energy: -31.421281 where: bonds (distance) C4'-P energy: -4.587 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -2.686 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -96.705315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.705315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.746095 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -22.132 Base-Backbone interact. energy: -1.496 local terms energy: -31.565418 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -6.125 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -7.316 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -99.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.892381 (E_RNA) where: Base-Base interactions energy: -63.620 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.430 local terms energy: -35.842249 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.367 (S_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: -99.591575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.591575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.591575 (E_RNA) where: Base-Base interactions energy: -69.017 where: short stacking energy: -29.601 Base-Backbone interact. energy: -0.519 local terms energy: -30.055821 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -6.060 flat angles C4'-P-C4' energy: -6.913 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -94.212177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.212177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.314912 (E_RNA) where: Base-Base interactions energy: -63.396 where: short stacking energy: -24.382 Base-Backbone interact. energy: -0.394 local terms energy: -30.525084 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.043 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -3.544 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -89.095026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.095026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.351558 (E_RNA) where: Base-Base interactions energy: -61.155 where: short stacking energy: -25.167 Base-Backbone interact. energy: -0.008 local terms energy: -28.188794 where: bonds (distance) C4'-P energy: -4.164 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -5.544 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -4.657 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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -107.100344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.100344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.137755 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.276 local terms energy: -34.877716 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -6.814 flat angles C4'-P-C4' energy: -7.822 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -108.118273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.118273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.121351 (E_RNA) where: Base-Base interactions energy: -72.273 where: short stacking energy: -29.780 Base-Backbone interact. energy: -0.486 local terms energy: -35.362223 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -6.894 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -101.968257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.968257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.010607 (E_RNA) where: Base-Base interactions energy: -67.740 where: short stacking energy: -25.335 Base-Backbone interact. energy: -0.046 local terms energy: -34.224031 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -7.120 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -108.247082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.247082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.287346 (E_RNA) where: Base-Base interactions energy: -69.609 where: short stacking energy: -28.691 Base-Backbone interact. energy: -1.533 local terms energy: -37.144859 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -99.606763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.606763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.608589 (E_RNA) where: Base-Base interactions energy: -68.106 where: short stacking energy: -26.789 Base-Backbone interact. energy: -0.007 local terms energy: -31.495243 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -101.180441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.180441 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -28.291 Base-Backbone interact. energy: -0.239 local terms energy: -33.039433 where: bonds (distance) C4'-P energy: -5.223 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -97.533532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.533532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.535526 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -27.119 Base-Backbone interact. energy: -1.035 local terms energy: -30.437917 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -5.410 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -5.270 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: 50 Temperature: 1.250000 Total energy: -94.009874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.009874 (E_RNA) where: Base-Base interactions energy: -62.009 where: short stacking energy: -22.811 Base-Backbone interact. energy: -0.100 local terms energy: -31.900812 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -8.520 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -98.071105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.071105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.130569 (E_RNA) where: Base-Base interactions energy: -67.900 where: short stacking energy: -28.485 Base-Backbone interact. energy: -0.017 local terms energy: -30.213247 where: bonds (distance) C4'-P energy: -5.511 bonds (distance) P-C4' energy: -6.150 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -87.606507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.606507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.802742 (E_RNA) where: Base-Base interactions energy: -56.286 where: short stacking energy: -21.042 Base-Backbone interact. energy: -0.235 local terms energy: -31.281818 where: bonds (distance) C4'-P energy: -4.417 bonds (distance) P-C4' energy: -6.746 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -103.598044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.598044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.598044 (E_RNA) where: Base-Base interactions energy: -66.900 where: short stacking energy: -25.117 Base-Backbone interact. energy: -0.285 local terms energy: -36.412829 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -5.181 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -106.528670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.528670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.555551 (E_RNA) where: Base-Base interactions energy: -70.926 where: short stacking energy: -28.282 Base-Backbone interact. energy: -0.418 local terms energy: -35.211994 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.705 flat angles P-C4'-P energy: -6.205 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: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -106.696448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.696448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.725500 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.916 local terms energy: -35.771577 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -6.660 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -4.725 tors. eta vs tors. theta energy: -8.235 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -111.043196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.043196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.043196 (E_RNA) where: Base-Base interactions energy: -72.455 where: short stacking energy: -29.313 Base-Backbone interact. energy: -0.002 local terms energy: -38.586462 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 1.100000 Total energy: -103.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.817522 (E_RNA) where: Base-Base interactions energy: -65.129 where: short stacking energy: -20.400 Base-Backbone interact. energy: -1.993 local terms energy: -36.695491 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -5.652 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -97.431600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.431600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.543390 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -29.203 Base-Backbone interact. energy: -0.835 local terms energy: -28.771503 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: 0.251 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -95.084070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.084070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.121562 (E_RNA) where: Base-Base interactions energy: -64.838 where: short stacking energy: -25.592 Base-Backbone interact. energy: -0.661 local terms energy: -29.622951 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -3.901 flat angles C4'-P-C4' energy: -5.192 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -101.563382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.563382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563382 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -25.512 Base-Backbone interact. energy: -0.705 local terms energy: -36.653379 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -91.089118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.089118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.117709 (E_RNA) where: Base-Base interactions energy: -62.128 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.000 local terms energy: -28.989708 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -1.914 tors. eta vs tors. theta energy: -5.930 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -95.100719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102903 (E_RNA) where: Base-Base interactions energy: -64.563 where: short stacking energy: -21.459 Base-Backbone interact. energy: -0.548 local terms energy: -29.992228 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -4.293 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -107.724632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.724632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.735248 (E_RNA) where: Base-Base interactions energy: -71.850 where: short stacking energy: -29.562 Base-Backbone interact. energy: -0.059 local terms energy: -35.826318 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.181 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -7.873 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -107.471478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.471478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.521765 (E_RNA) where: Base-Base interactions energy: -74.608 where: short stacking energy: -30.472 Base-Backbone interact. energy: 0.061 local terms energy: -32.974737 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -6.320 flat angles P-C4'-P energy: -3.156 tors. eta vs tors. theta energy: -8.092 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -103.830688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.858045 (E_RNA) where: Base-Base interactions energy: -67.057 where: short stacking energy: -25.275 Base-Backbone interact. energy: -0.596 local terms energy: -36.204859 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -99.281799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.281799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.313391 (E_RNA) where: Base-Base interactions energy: -66.320 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.406 local terms energy: -32.587585 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -6.477 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -99.902125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.902125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.005223 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -27.928 Base-Backbone interact. energy: -0.026 local terms energy: -33.724929 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -99.840050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.840050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.843443 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.001 local terms energy: -31.318365 where: bonds (distance) C4'-P energy: -6.359 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -1.930 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -9.818 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: 52 Temperature: 1.200000 Total energy: -94.742089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.742089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.879775 (E_RNA) where: Base-Base interactions energy: -65.040 where: short stacking energy: -27.065 Base-Backbone interact. energy: -0.677 local terms energy: -29.163085 where: bonds (distance) C4'-P energy: -4.409 bonds (distance) P-C4' energy: -5.054 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -97.801903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801903 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -22.332 Base-Backbone interact. energy: -0.122 local terms energy: -33.945289 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -99.640994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.640994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.684495 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -24.417 Base-Backbone interact. energy: -0.913 local terms energy: -38.083073 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -8.088 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -94.919634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.919634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.927254 (E_RNA) where: Base-Base interactions energy: -59.965 where: short stacking energy: -23.963 Base-Backbone interact. energy: -0.040 local terms energy: -34.922859 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -109.493519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.493519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.493519 (E_RNA) where: Base-Base interactions energy: -73.096 where: short stacking energy: -30.802 Base-Backbone interact. energy: -0.705 local terms energy: -35.692976 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: -0.000 (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: 53 Temperature: 0.950000 Total energy: -104.477135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.477135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480101 (E_RNA) where: Base-Base interactions energy: -72.498 where: short stacking energy: -29.461 Base-Backbone interact. energy: -0.025 local terms energy: -31.957209 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -103.555042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.555042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.555042 (E_RNA) where: Base-Base interactions energy: -68.666 where: short stacking energy: -27.674 Base-Backbone interact. energy: -0.011 local terms energy: -34.878553 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -6.325 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.050000 Total energy: -104.305675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.305675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.418753 (E_RNA) where: Base-Base interactions energy: -67.843 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.000 local terms energy: -36.575398 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -9.065 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -8.406 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -107.185940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.185940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.190323 (E_RNA) where: Base-Base interactions energy: -73.497 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.056 local terms energy: -33.636927 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.312 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -102.317820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.317820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.341900 (E_RNA) where: Base-Base interactions energy: -66.673 where: short stacking energy: -26.550 Base-Backbone interact. energy: -1.412 local terms energy: -34.256252 where: bonds (distance) C4'-P energy: -7.406 bonds (distance) P-C4' energy: -4.541 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -8.658 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -95.584143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.584143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.588127 (E_RNA) where: Base-Base interactions energy: -59.622 where: short stacking energy: -22.810 Base-Backbone interact. energy: -0.266 local terms energy: -35.699971 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -5.868 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -93.960182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.960182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.983100 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -20.710 Base-Backbone interact. energy: -0.900 local terms energy: -31.828577 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.274 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -92.653255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.653255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.692873 (E_RNA) where: Base-Base interactions energy: -62.457 where: short stacking energy: -23.489 Base-Backbone interact. energy: -0.093 local terms energy: -30.142491 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -96.906844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.906844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.906844 (E_RNA) where: Base-Base interactions energy: -63.904 where: short stacking energy: -25.462 Base-Backbone interact. energy: -0.254 local terms energy: -32.748336 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -6.658 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -104.806384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807799 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -28.273 Base-Backbone interact. energy: -0.014 local terms energy: -35.530220 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -6.753 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -101.699756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.699756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.699756 (E_RNA) where: Base-Base interactions energy: -67.464 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.157 local terms energy: -34.078227 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: -0.000 (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: 54 Temperature: 1.000000 Total energy: -104.301883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.301883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.340289 (E_RNA) where: Base-Base interactions energy: -68.481 where: short stacking energy: -26.124 Base-Backbone interact. energy: -0.127 local terms energy: -35.732619 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -8.060 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -101.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.066561 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -26.396 Base-Backbone interact. energy: -1.342 local terms energy: -35.502969 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -102.819973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.819973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.884717 (E_RNA) where: Base-Base interactions energy: -66.292 where: short stacking energy: -27.502 Base-Backbone interact. energy: -1.292 local terms energy: -35.300249 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -5.554 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -99.217986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.217986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.229332 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.011 local terms energy: -33.037502 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -7.216 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: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -95.297415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.297415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.297415 (E_RNA) where: Base-Base interactions energy: -65.562 where: short stacking energy: -24.298 Base-Backbone interact. energy: -0.000 local terms energy: -29.734772 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -4.255 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -6.286 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -94.077832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.128144 (E_RNA) where: Base-Base interactions energy: -63.596 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.686 local terms energy: -29.845922 where: bonds (distance) C4'-P energy: -1.651 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -5.288 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -92.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.735515 (E_RNA) where: Base-Base interactions energy: -63.803 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.149 local terms energy: -28.783577 where: bonds (distance) C4'-P energy: -6.134 bonds (distance) P-C4' energy: -1.674 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -82.581935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.581935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.881372 (E_RNA) where: Base-Base interactions energy: -55.378 where: short stacking energy: -20.069 Base-Backbone interact. energy: -0.008 local terms energy: -27.495612 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -4.816 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -105.831953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.831953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.831953 (E_RNA) where: Base-Base interactions energy: -73.113 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.000 local terms energy: -32.718864 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -1.810 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 0.950000 Total energy: -110.356748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.356748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.405898 (E_RNA) where: Base-Base interactions energy: -72.344 where: short stacking energy: -29.481 Base-Backbone interact. energy: -1.025 local terms energy: -37.036674 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -7.587 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -103.286913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.286913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.346390 (E_RNA) where: Base-Base interactions energy: -68.096 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.003 local terms energy: -35.247150 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -5.894 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -105.524452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.524452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.528470 (E_RNA) where: Base-Base interactions energy: -66.774 where: short stacking energy: -23.937 Base-Backbone interact. energy: -0.209 local terms energy: -38.546373 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -100.020258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.020258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.031693 (E_RNA) where: Base-Base interactions energy: -66.265 where: short stacking energy: -26.522 Base-Backbone interact. energy: -0.061 local terms energy: -33.705214 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -5.197 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -101.747481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.747481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.747481 (E_RNA) where: Base-Base interactions energy: -69.995 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.740 local terms energy: -31.012855 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -5.176 flat angles C4'-P-C4' energy: -5.724 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (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: -91.845632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.845632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.845632 (E_RNA) where: Base-Base interactions energy: -62.757 where: short stacking energy: -22.102 Base-Backbone interact. energy: -0.001 local terms energy: -29.088270 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.945 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -95.269470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.269470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.303625 (E_RNA) where: Base-Base interactions energy: -62.506 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.000 local terms energy: -32.797335 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -7.520 flat angles C4'-P-C4' energy: -5.297 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -98.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.289878 (E_RNA) where: Base-Base interactions energy: -65.022 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.530 local terms energy: -32.737428 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -5.963 flat angles C4'-P-C4' energy: -4.788 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -7.781 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: 55 Temperature: 1.350000 Total energy: -82.930826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.930826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.941876 (E_RNA) where: Base-Base interactions energy: -61.659 where: short stacking energy: -23.730 Base-Backbone interact. energy: -0.223 local terms energy: -21.059711 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -3.731 flat angles C4'-P-C4' energy: -3.138 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -3.207 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: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -110.128268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.128268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.128268 (E_RNA) where: Base-Base interactions energy: -73.461 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.019 local terms energy: -36.647620 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.563 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -9.033 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -104.869633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.869633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.967347 (E_RNA) where: Base-Base interactions energy: -71.624 where: short stacking energy: -30.803 Base-Backbone interact. energy: -1.338 local terms energy: -32.004760 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -5.228 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -107.053071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.053071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.058404 (E_RNA) where: Base-Base interactions energy: -68.676 where: short stacking energy: -28.555 Base-Backbone interact. energy: -1.337 local terms energy: -37.045164 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -103.099838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.099838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.187703 (E_RNA) where: Base-Base interactions energy: -70.592 where: short stacking energy: -25.224 Base-Backbone interact. energy: -1.362 local terms energy: -31.233547 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -5.315 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -5.317 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -101.795590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.795590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.795590 (E_RNA) where: Base-Base interactions energy: -66.569 where: short stacking energy: -27.220 Base-Backbone interact. energy: -1.702 local terms energy: -33.524109 where: bonds (distance) C4'-P energy: -6.445 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.150000 Total energy: -96.167781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.167781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.420128 (E_RNA) where: Base-Base interactions energy: -69.585 where: short stacking energy: -28.397 Base-Backbone interact. energy: -0.356 local terms energy: -26.479281 where: bonds (distance) C4'-P energy: -5.415 bonds (distance) P-C4' energy: -2.337 flat angles C4'-P-C4' energy: -5.454 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -6.081 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -99.587804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.589785 (E_RNA) where: Base-Base interactions energy: -66.397 where: short stacking energy: -27.924 Base-Backbone interact. energy: -0.001 local terms energy: -33.192198 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -4.414 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -8.580 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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -93.638349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.638349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.656358 (E_RNA) where: Base-Base interactions energy: -59.301 where: short stacking energy: -23.251 Base-Backbone interact. energy: -0.310 local terms energy: -34.045398 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -4.419 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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -92.629436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.629436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.788111 (E_RNA) where: Base-Base interactions energy: -63.834 where: short stacking energy: -21.397 Base-Backbone interact. energy: -0.378 local terms energy: -28.576093 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -4.876 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -94.611982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.611982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739585 (E_RNA) where: Base-Base interactions energy: -60.974 where: short stacking energy: -25.179 Base-Backbone interact. energy: -0.122 local terms energy: -33.643321 where: bonds (distance) C4'-P energy: -6.996 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.041 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -109.534503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.566258 (E_RNA) where: Base-Base interactions energy: -70.585 where: short stacking energy: -28.155 Base-Backbone interact. energy: -0.563 local terms energy: -38.417407 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -8.101 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -107.897410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897410 (E_RNA) where: Base-Base interactions energy: -72.769 where: short stacking energy: -28.119 Base-Backbone interact. energy: -0.003 local terms energy: -35.125470 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.098 flat angles P-C4'-P energy: -5.249 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -104.190411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.198742 (E_RNA) where: Base-Base interactions energy: -67.501 where: short stacking energy: -27.900 Base-Backbone interact. energy: 0.400 local terms energy: -37.097318 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -103.606416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.606416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.636128 (E_RNA) where: Base-Base interactions energy: -64.425 where: short stacking energy: -23.643 Base-Backbone interact. energy: -1.585 local terms energy: -37.625914 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -4.913 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -100.784393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.784393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.796480 (E_RNA) where: Base-Base interactions energy: -68.001 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.016 local terms energy: -32.779363 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -5.492 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -8.300 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -99.298263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.298263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.316440 (E_RNA) where: Base-Base interactions energy: -65.935 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.017 local terms energy: -33.364623 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -98.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.047337 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.578 local terms energy: -33.722306 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.103 flat angles C4'-P-C4' energy: -6.016 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -6.719 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -90.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.642975 (E_RNA) where: Base-Base interactions energy: -61.435 where: short stacking energy: -21.154 Base-Backbone interact. energy: -0.120 local terms energy: -29.088332 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.038 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -89.475933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.475933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.504450 (E_RNA) where: Base-Base interactions energy: -58.385 where: short stacking energy: -19.661 Base-Backbone interact. energy: -0.059 local terms energy: -31.060246 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -5.822 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -3.176 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: 57 Temperature: 1.350000 Total energy: -94.149786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.149786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.190268 (E_RNA) where: Base-Base interactions energy: -64.506 where: short stacking energy: -25.610 Base-Backbone interact. energy: -0.193 local terms energy: -29.491422 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -1.058 tors. eta vs tors. theta energy: -2.951 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: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -108.908471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.908471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.908471 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.982 local terms energy: -38.934113 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.585 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -8.291 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -109.725089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.725089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.768105 (E_RNA) where: Base-Base interactions energy: -68.112 where: short stacking energy: -29.811 Base-Backbone interact. energy: -2.030 local terms energy: -39.626206 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -107.240718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.240718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.240718 (E_RNA) where: Base-Base interactions energy: -65.950 where: short stacking energy: -27.569 Base-Backbone interact. energy: -1.537 local terms energy: -39.753562 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -7.626 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -102.937635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.937635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.937635 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -31.772 Base-Backbone interact. energy: -0.051 local terms energy: -37.104113 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -100.045403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.045403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.105623 (E_RNA) where: Base-Base interactions energy: -66.253 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.779 local terms energy: -33.073542 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -3.064 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -98.348495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.348495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.348495 (E_RNA) where: Base-Base interactions energy: -68.501 where: short stacking energy: -25.481 Base-Backbone interact. energy: -0.054 local terms energy: -29.793268 where: bonds (distance) C4'-P energy: -2.533 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -1.517 tors. eta vs tors. theta energy: -8.802 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: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -90.693292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.693292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.693292 (E_RNA) where: Base-Base interactions energy: -61.684 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.632 local terms energy: -28.377347 where: bonds (distance) C4'-P energy: -3.932 bonds (distance) P-C4' energy: -6.483 flat angles C4'-P-C4' energy: -6.204 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -5.302 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -91.315463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.315463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.315463 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -23.612 Base-Backbone interact. energy: -0.099 local terms energy: -23.529679 where: bonds (distance) C4'-P energy: -4.728 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -3.782 flat angles P-C4'-P energy: -1.548 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.300000 Total energy: -93.008229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.008229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.016294 (E_RNA) where: Base-Base interactions energy: -58.549 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.221 local terms energy: -34.246235 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.032 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -4.387 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: 58 Temperature: 1.350000 Total energy: -88.624937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.624937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.814364 (E_RNA) where: Base-Base interactions energy: -58.628 where: short stacking energy: -21.185 Base-Backbone interact. energy: -0.817 local terms energy: -29.369155 where: bonds (distance) C4'-P energy: -4.106 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -4.509 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -110.068686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.068686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.068686 (E_RNA) where: Base-Base interactions energy: -73.397 where: short stacking energy: -32.435 Base-Backbone interact. energy: -0.639 local terms energy: -36.032862 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -112.003447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.003447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.060329 (E_RNA) where: Base-Base interactions energy: -72.915 where: short stacking energy: -32.494 Base-Backbone interact. energy: -1.336 local terms energy: -37.809529 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -7.339 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -8.470 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -104.870060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.870060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.883177 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -27.882 Base-Backbone interact. energy: -0.831 local terms energy: -33.215722 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -106.937617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.937617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.973417 (E_RNA) where: Base-Base interactions energy: -70.830 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.139 local terms energy: -36.004022 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.048 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -98.683957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.683957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.757466 (E_RNA) where: Base-Base interactions energy: -66.987 where: short stacking energy: -27.999 Base-Backbone interact. energy: -1.632 local terms energy: -30.137860 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -5.320 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -101.060919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.060919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077873 (E_RNA) where: Base-Base interactions energy: -68.334 where: short stacking energy: -27.804 Base-Backbone interact. energy: -0.788 local terms energy: -31.956669 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -5.873 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -97.046901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.046901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.087096 (E_RNA) where: Base-Base interactions energy: -65.801 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.517 local terms energy: -30.768522 where: bonds (distance) C4'-P energy: -4.851 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -0.802 tors. eta vs tors. theta energy: -7.682 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: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -91.291399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.291399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.291399 (E_RNA) where: Base-Base interactions energy: -62.865 where: short stacking energy: -20.226 Base-Backbone interact. energy: -0.221 local terms energy: -28.205332 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.662 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -97.498520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.498520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.642177 (E_RNA) where: Base-Base interactions energy: -60.008 where: short stacking energy: -22.740 Base-Backbone interact. energy: -0.522 local terms energy: -37.112874 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -6.755 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -86.111070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.111070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.124830 (E_RNA) where: Base-Base interactions energy: -57.853 where: short stacking energy: -19.587 Base-Backbone interact. energy: -0.155 local terms energy: -28.116501 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -5.086 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -109.516600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.516600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.516600 (E_RNA) where: Base-Base interactions energy: -72.435 where: short stacking energy: -25.177 Base-Backbone interact. energy: -0.001 local terms energy: -37.080678 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.769 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -106.062370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.062370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.073002 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -25.866 Base-Backbone interact. energy: -0.991 local terms energy: -34.864623 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -6.402 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -106.677419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.677419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.677419 (E_RNA) where: Base-Base interactions energy: -70.980 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.036 local terms energy: -35.661457 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.050000 Total energy: -99.642874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.642874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.679343 (E_RNA) where: Base-Base interactions energy: -65.523 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.001 local terms energy: -34.155283 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -104.663808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.663808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.663808 (E_RNA) where: Base-Base interactions energy: -72.246 where: short stacking energy: -29.700 Base-Backbone interact. energy: -1.713 local terms energy: -30.704016 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.128 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -6.127 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -103.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.065785 (E_RNA) where: Base-Base interactions energy: -68.003 where: short stacking energy: -28.489 Base-Backbone interact. energy: -1.268 local terms energy: -33.794984 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -8.409 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -100.381958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.381958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.388304 (E_RNA) where: Base-Base interactions energy: -71.201 where: short stacking energy: -28.658 Base-Backbone interact. energy: -0.001 local terms energy: -29.186332 where: bonds (distance) C4'-P energy: -4.338 bonds (distance) P-C4' energy: -5.867 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -7.192 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: 60 Temperature: 1.250000 Total energy: -98.472834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.472834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.670993 (E_RNA) where: Base-Base interactions energy: -70.322 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.541 local terms energy: -27.807664 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.954 flat angles C4'-P-C4' energy: -4.882 flat angles P-C4'-P energy: -0.573 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -94.743218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.128645 (E_RNA) where: Base-Base interactions energy: -58.892 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.595 local terms energy: -35.641179 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -92.517472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.517472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.564771 (E_RNA) where: Base-Base interactions energy: -60.540 where: short stacking energy: -24.789 Base-Backbone interact. energy: -0.190 local terms energy: -31.835077 where: bonds (distance) C4'-P energy: -4.798 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -7.476 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -109.891660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.897920 (E_RNA) where: Base-Base interactions energy: -72.174 where: short stacking energy: -29.979 Base-Backbone interact. energy: -1.333 local terms energy: -36.391485 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -110.279281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.279281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.279281 (E_RNA) where: Base-Base interactions energy: -73.333 where: short stacking energy: -29.886 Base-Backbone interact. energy: -0.041 local terms energy: -36.905206 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.000000 Total energy: -104.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.452748 (E_RNA) where: Base-Base interactions energy: -70.895 where: short stacking energy: -31.679 Base-Backbone interact. energy: 0.405 local terms energy: -33.963359 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.215 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.212 (S_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: 61 Temperature: 1.050000 Total energy: -103.877000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.877000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.946151 (E_RNA) where: Base-Base interactions energy: -69.219 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.773 local terms energy: -33.953654 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.588 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -104.692919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.692919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.704039 (E_RNA) where: Base-Base interactions energy: -73.063 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.119 local terms energy: -31.521946 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -5.810 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -5.511 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: 61 Temperature: 1.150000 Total energy: -94.076753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.076753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.099550 (E_RNA) where: Base-Base interactions energy: -62.931 where: short stacking energy: -22.490 Base-Backbone interact. energy: -1.085 local terms energy: -30.083383 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -2.862 tors. eta vs tors. theta energy: -6.871 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -93.839098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.839098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.123547 (E_RNA) where: Base-Base interactions energy: -64.561 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.663 local terms energy: -28.899203 where: bonds (distance) C4'-P energy: -4.346 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -2.742 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.284 (S_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: 61 Temperature: 1.250000 Total energy: -90.121204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.121204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.166689 (E_RNA) where: Base-Base interactions energy: -59.031 where: short stacking energy: -20.487 Base-Backbone interact. energy: -0.829 local terms energy: -30.306497 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -5.244 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -98.049346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.049346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.049346 (E_RNA) where: Base-Base interactions energy: -65.066 where: short stacking energy: -24.419 Base-Backbone interact. energy: -0.686 local terms energy: -32.297378 where: bonds (distance) C4'-P energy: -5.543 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -5.396 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -95.787996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.787996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.805750 (E_RNA) where: Base-Base interactions energy: -58.870 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.029 local terms energy: -36.907648 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -107.086030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.086030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.118881 (E_RNA) where: Base-Base interactions energy: -69.181 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.062 local terms energy: -37.875485 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -109.646986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.646986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.748015 (E_RNA) where: Base-Base interactions energy: -72.121 where: short stacking energy: -32.702 Base-Backbone interact. energy: -0.943 local terms energy: -36.684075 where: bonds (distance) C4'-P energy: -6.437 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -5.960 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -8.798 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -102.272753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.283895 (E_RNA) where: Base-Base interactions energy: -72.020 where: short stacking energy: -31.854 Base-Backbone interact. energy: -0.013 local terms energy: -30.251328 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.036 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -107.987450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.991823 (E_RNA) where: Base-Base interactions energy: -72.258 where: short stacking energy: -30.360 Base-Backbone interact. energy: -1.878 local terms energy: -33.855684 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -6.343 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -104.343498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.494436 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -27.942 Base-Backbone interact. energy: -0.001 local terms energy: -33.657408 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -5.407 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -8.324 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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -106.323113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.323113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.323113 (E_RNA) where: Base-Base interactions energy: -64.631 where: short stacking energy: -27.635 Base-Backbone interact. energy: -1.399 local terms energy: -40.292369 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -9.030 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -100.256475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.256475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.378326 (E_RNA) where: Base-Base interactions energy: -63.475 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.054 local terms energy: -36.849002 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.959 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -98.435024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.435024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.435024 (E_RNA) where: Base-Base interactions energy: -68.559 where: short stacking energy: -28.067 Base-Backbone interact. energy: -0.187 local terms energy: -29.689170 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -5.660 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -95.834358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.834358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.889108 (E_RNA) where: Base-Base interactions energy: -61.712 where: short stacking energy: -21.537 Base-Backbone interact. energy: -0.033 local terms energy: -34.144074 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -6.545 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -5.654 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -93.670106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.714617 (E_RNA) where: Base-Base interactions energy: -62.229 where: short stacking energy: -23.058 Base-Backbone interact. energy: -0.013 local terms energy: -31.472711 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.851 flat angles P-C4'-P energy: -0.870 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -108.518569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.518569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.537349 (E_RNA) where: Base-Base interactions energy: -70.265 where: short stacking energy: -28.213 Base-Backbone interact. energy: -1.482 local terms energy: -36.790211 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -6.801 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -110.704751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.704751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.704751 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -28.433 Base-Backbone interact. energy: -0.399 local terms energy: -37.631545 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: -0.000 (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: 63 Temperature: 1.000000 Total energy: -105.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.839941 (E_RNA) where: Base-Base interactions energy: -69.865 where: short stacking energy: -31.442 Base-Backbone interact. energy: -0.039 local terms energy: -35.936129 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -107.449831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.449831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.507181 (E_RNA) where: Base-Base interactions energy: -71.166 where: short stacking energy: -28.839 Base-Backbone interact. energy: -2.022 local terms energy: -34.319169 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -6.186 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -102.250186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.250186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.316565 (E_RNA) where: Base-Base interactions energy: -67.198 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.731 local terms energy: -34.387603 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -4.412 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -9.471 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: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -102.381293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.381293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.381293 (E_RNA) where: Base-Base interactions energy: -66.617 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.038 local terms energy: -35.726216 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -6.345 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -89.745878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.745878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.791848 (E_RNA) where: Base-Base interactions energy: -59.361 where: short stacking energy: -25.140 Base-Backbone interact. energy: 1.016 local terms energy: -31.447601 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -94.655862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.655862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.655862 (E_RNA) where: Base-Base interactions energy: -61.651 where: short stacking energy: -19.712 Base-Backbone interact. energy: -1.736 local terms energy: -31.268653 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.300000 Total energy: -97.197859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.197859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197859 (E_RNA) where: Base-Base interactions energy: -66.949 where: short stacking energy: -26.110 Base-Backbone interact. energy: -0.699 local terms energy: -29.549737 where: bonds (distance) C4'-P energy: -4.326 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -1.717 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: -0.000 (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: 63 Temperature: 1.350000 Total energy: -91.712217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.712217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.903765 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -20.050 Base-Backbone interact. energy: -1.464 local terms energy: -33.821089 where: bonds (distance) C4'-P energy: -5.285 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.585 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -106.063728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.063728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063728 (E_RNA) where: Base-Base interactions energy: -70.413 where: short stacking energy: -24.169 Base-Backbone interact. energy: -0.002 local terms energy: -35.648302 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: -0.000 (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: 64 Temperature: 0.950000 Total energy: -105.926028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.943238 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.672 local terms energy: -34.900936 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -6.609 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: 64 Temperature: 1.000000 Total energy: -107.616347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.616347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.616347 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -31.906 Base-Backbone interact. energy: -1.450 local terms energy: -37.806318 where: bonds (distance) C4'-P energy: -5.738 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -100.780666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.780666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.926243 (E_RNA) where: Base-Base interactions energy: -66.649 where: short stacking energy: -28.158 Base-Backbone interact. energy: -1.032 local terms energy: -33.245639 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -101.360751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.360751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.371832 (E_RNA) where: Base-Base interactions energy: -68.534 where: short stacking energy: -29.273 Base-Backbone interact. energy: -0.957 local terms energy: -31.880497 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -5.244 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -103.288108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.288108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.288108 (E_RNA) where: Base-Base interactions energy: -70.650 where: short stacking energy: -27.782 Base-Backbone interact. energy: -0.610 local terms energy: -32.027503 where: bonds (distance) C4'-P energy: -5.969 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -104.217802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.217802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.249853 (E_RNA) where: Base-Base interactions energy: -69.352 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.095 local terms energy: -34.803150 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -3.028 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -97.346993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.346993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.472382 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -26.747 Base-Backbone interact. energy: -0.347 local terms energy: -32.848629 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -3.436 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -94.569089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.569089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.579499 (E_RNA) where: Base-Base interactions energy: -61.613 where: short stacking energy: -23.394 Base-Backbone interact. energy: -0.077 local terms energy: -32.889547 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.571 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -3.678 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: 64 Temperature: 1.350000 Total energy: -87.985147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.985147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.040121 (E_RNA) where: Base-Base interactions energy: -59.362 where: short stacking energy: -22.552 Base-Backbone interact. energy: -0.100 local terms energy: -28.577528 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.807 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -108.222370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.222370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.222370 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.263 local terms energy: -33.955138 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -4.827 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -108.194603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.205326 (E_RNA) where: Base-Base interactions energy: -69.516 where: short stacking energy: -23.771 Base-Backbone interact. energy: -1.333 local terms energy: -37.356839 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -7.809 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -104.247731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.247731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.318091 (E_RNA) where: Base-Base interactions energy: -69.578 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.018 local terms energy: -34.721539 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -106.923722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.923722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974315 (E_RNA) where: Base-Base interactions energy: -74.289 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.151 local terms energy: -32.534267 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -6.527 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -7.891 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -91.989055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.989055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.481709 (E_RNA) where: Base-Base interactions energy: -62.687 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.000 local terms energy: -29.794636 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -5.649 flat angles C4'-P-C4' energy: -6.215 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.493 (S_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: 65 Temperature: 1.150000 Total energy: -97.386049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.386049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.386404 (E_RNA) where: Base-Base interactions energy: -65.892 where: short stacking energy: -25.560 Base-Backbone interact. energy: -0.859 local terms energy: -30.635463 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -3.830 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -102.128179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.128179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.128179 (E_RNA) where: Base-Base interactions energy: -68.220 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.115 local terms energy: -33.793088 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -93.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.970019 (E_RNA) where: Base-Base interactions energy: -62.692 where: short stacking energy: -18.310 Base-Backbone interact. energy: -0.001 local terms energy: -31.277231 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -7.401 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: -0.000 (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: -90.251782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.251782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.356561 (E_RNA) where: Base-Base interactions energy: -60.271 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.320 local terms energy: -29.766351 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.064 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -4.699 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: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -96.696201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.696201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.696201 (E_RNA) where: Base-Base interactions energy: -69.589 where: short stacking energy: -28.111 Base-Backbone interact. energy: -0.023 local terms energy: -27.084675 where: bonds (distance) C4'-P energy: -2.976 bonds (distance) P-C4' energy: -5.502 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -110.974355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.974355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.974355 (E_RNA) where: Base-Base interactions energy: -70.576 where: short stacking energy: -28.087 Base-Backbone interact. energy: -1.470 local terms energy: -38.927849 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 0.950000 Total energy: -108.536338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.536338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.536338 (E_RNA) where: Base-Base interactions energy: -69.122 where: short stacking energy: -28.431 Base-Backbone interact. energy: -0.017 local terms energy: -39.397082 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -103.000595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.000595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.214414 (E_RNA) where: Base-Base interactions energy: -67.029 where: short stacking energy: -27.549 Base-Backbone interact. energy: -0.493 local terms energy: -35.692892 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -103.428029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.428029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.502803 (E_RNA) where: Base-Base interactions energy: -70.995 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.001 local terms energy: -32.506471 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -5.504 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -94.871000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.871000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.847656 (E_RNA) where: Base-Base interactions energy: -60.001 where: short stacking energy: -24.389 Base-Backbone interact. energy: -0.026 local terms energy: -36.820720 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 1.977 (S_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: 66 Temperature: 1.150000 Total energy: -101.049062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.049062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.256253 (E_RNA) where: Base-Base interactions energy: -67.754 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.266 local terms energy: -33.236138 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -5.241 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -99.334995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.334995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.443018 (E_RNA) where: Base-Base interactions energy: -67.525 where: short stacking energy: -28.652 Base-Backbone interact. energy: -1.032 local terms energy: -30.886575 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -6.997 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -91.819579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.819579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.829988 (E_RNA) where: Base-Base interactions energy: -64.343 where: short stacking energy: -29.587 Base-Backbone interact. energy: -0.001 local terms energy: -27.485957 where: bonds (distance) C4'-P energy: -4.334 bonds (distance) P-C4' energy: -5.665 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -2.276 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -94.066382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.066382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.205083 (E_RNA) where: Base-Base interactions energy: -68.509 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.248 local terms energy: -25.447606 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -4.960 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -1.508 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -87.079756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.079756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.239533 (E_RNA) where: Base-Base interactions energy: -59.590 where: short stacking energy: -23.133 Base-Backbone interact. energy: -0.234 local terms energy: -27.416351 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -5.901 flat angles C4'-P-C4' energy: -2.918 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -107.842952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.846969 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -25.624 Base-Backbone interact. energy: -0.456 local terms energy: -38.198548 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -106.925252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.925252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.937344 (E_RNA) where: Base-Base interactions energy: -69.365 where: short stacking energy: -29.777 Base-Backbone interact. energy: -1.740 local terms energy: -35.833233 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -100.103008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.103008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.103008 (E_RNA) where: Base-Base interactions energy: -63.899 where: short stacking energy: -21.325 Base-Backbone interact. energy: -0.404 local terms energy: -35.800066 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -6.304 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -100.850883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.975987 (E_RNA) where: Base-Base interactions energy: -69.589 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.656 local terms energy: -30.731426 where: bonds (distance) C4'-P energy: -3.183 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -1.886 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -89.203789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.203789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.469462 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -25.572 Base-Backbone interact. energy: -1.240 local terms energy: -27.178919 where: bonds (distance) C4'-P energy: -4.715 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.266 (S_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: 67 Temperature: 1.150000 Total energy: -104.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.931050 (E_RNA) where: Base-Base interactions energy: -69.918 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.000 local terms energy: -35.012881 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.952 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -95.807790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.190783 (E_RNA) where: Base-Base interactions energy: -64.721 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.599 local terms energy: -30.870676 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -3.877 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -101.662534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.662534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.700402 (E_RNA) where: Base-Base interactions energy: -67.442 where: short stacking energy: -26.015 Base-Backbone interact. energy: -0.001 local terms energy: -34.257778 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -9.357 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -91.712082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.712082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.795977 (E_RNA) where: Base-Base interactions energy: -59.165 where: short stacking energy: -22.176 Base-Backbone interact. energy: -0.678 local terms energy: -31.953648 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -81.937643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.937643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.550085 (E_RNA) where: Base-Base interactions energy: -58.498 where: short stacking energy: -21.036 Base-Backbone interact. energy: -0.974 local terms energy: -23.078597 where: bonds (distance) C4'-P energy: -3.999 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -3.526 flat angles P-C4'-P energy: -3.405 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.612 (S_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: 68 Temperature: 0.900000 Total energy: -108.752908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.752908 (E_RNA) where: Base-Base interactions energy: -73.870 where: short stacking energy: -29.924 Base-Backbone interact. energy: -0.285 local terms energy: -34.597258 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -5.871 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: -0.000 (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: 68 Temperature: 0.950000 Total energy: -110.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.263400 (E_RNA) where: Base-Base interactions energy: -74.835 where: short stacking energy: -31.239 Base-Backbone interact. energy: -1.106 local terms energy: -34.322473 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.998 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -6.871 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -100.873863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.873863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.873863 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -26.703 Base-Backbone interact. energy: -0.094 local terms energy: -31.727530 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.247 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -99.242902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.242902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.242902 (E_RNA) where: Base-Base interactions energy: -65.082 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.260 local terms energy: -33.900620 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 1.100000 Total energy: -102.506098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.506098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.517791 (E_RNA) where: Base-Base interactions energy: -67.583 where: short stacking energy: -28.414 Base-Backbone interact. energy: -0.762 local terms energy: -34.172457 where: bonds (distance) C4'-P energy: -6.395 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.529 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -6.777 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -89.193793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.193793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.358025 (E_RNA) where: Base-Base interactions energy: -58.995 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.484 local terms energy: -29.879072 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -3.955 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -4.981 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -96.398846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.398846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.416472 (E_RNA) where: Base-Base interactions energy: -61.982 where: short stacking energy: -24.376 Base-Backbone interact. energy: -0.096 local terms energy: -34.338785 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -1.300 tors. eta vs tors. theta energy: -8.040 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -90.948546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.948546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034056 (E_RNA) where: Base-Base interactions energy: -59.516 where: short stacking energy: -27.480 Base-Backbone interact. energy: -0.002 local terms energy: -31.516738 where: bonds (distance) C4'-P energy: -4.223 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -95.614210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.614210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.727179 (E_RNA) where: Base-Base interactions energy: -61.161 where: short stacking energy: -24.695 Base-Backbone interact. energy: -0.662 local terms energy: -33.904439 where: bonds (distance) C4'-P energy: -5.741 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -6.873 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -95.208046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.208046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.240925 (E_RNA) where: Base-Base interactions energy: -60.358 where: short stacking energy: -25.670 Base-Backbone interact. energy: -0.053 local terms energy: -34.830010 where: bonds (distance) C4'-P energy: -5.730 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.745 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -9.068 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -110.548034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.548034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.548034 (E_RNA) where: Base-Base interactions energy: -73.620 where: short stacking energy: -29.145 Base-Backbone interact. energy: -0.340 local terms energy: -36.587280 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.692 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -9.033 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -105.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.041818 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.067 local terms energy: -37.081477 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -8.607 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -104.900561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.900561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.900561 (E_RNA) where: Base-Base interactions energy: -68.393 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.789 local terms energy: -35.718028 where: bonds (distance) C4'-P energy: -5.128 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.530 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -100.497307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.497307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.515650 (E_RNA) where: Base-Base interactions energy: -66.003 where: short stacking energy: -21.243 Base-Backbone interact. energy: -0.003 local terms energy: -34.509304 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -3.729 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -102.564081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.564081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.564081 (E_RNA) where: Base-Base interactions energy: -69.985 where: short stacking energy: -26.565 Base-Backbone interact. energy: -0.006 local terms energy: -32.572724 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.448 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -5.340 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -97.354270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.354270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.589054 (E_RNA) where: Base-Base interactions energy: -65.579 where: short stacking energy: -24.523 Base-Backbone interact. energy: -0.661 local terms energy: -31.349012 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -3.535 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -86.093221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.093221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.333957 (E_RNA) where: Base-Base interactions energy: -59.079 where: short stacking energy: -21.579 Base-Backbone interact. energy: -0.306 local terms energy: -26.949197 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -6.069 flat angles C4'-P-C4' energy: -4.444 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.241 (S_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: 69 Temperature: 1.250000 Total energy: -99.228586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.228586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.228586 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -29.098 Base-Backbone interact. energy: 0.486 local terms energy: -30.885345 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -0.710 tors. eta vs tors. theta energy: -7.154 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -97.395569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.395569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.458329 (E_RNA) where: Base-Base interactions energy: -65.422 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.334 local terms energy: -31.702624 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -1.834 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -89.915984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.915984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.925876 (E_RNA) where: Base-Base interactions energy: -68.365 where: short stacking energy: -27.949 Base-Backbone interact. energy: -1.556 local terms energy: -20.004739 where: bonds (distance) C4'-P energy: -3.899 bonds (distance) P-C4' energy: -4.988 flat angles C4'-P-C4' energy: -5.001 flat angles P-C4'-P energy: -1.528 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -108.981692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.981692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.997471 (E_RNA) where: Base-Base interactions energy: -70.396 where: short stacking energy: -30.125 Base-Backbone interact. energy: -0.549 local terms energy: -38.052499 where: bonds (distance) C4'-P energy: -8.536 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -6.592 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -107.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.888794 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -26.210 Base-Backbone interact. energy: -0.272 local terms energy: -37.876972 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -8.821 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -100.005784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.005784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231239 (E_RNA) where: Base-Base interactions energy: -69.098 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.087 local terms energy: -31.046432 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -4.024 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -101.155910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.155910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.190922 (E_RNA) where: Base-Base interactions energy: -65.044 where: short stacking energy: -23.881 Base-Backbone interact. energy: -0.813 local terms energy: -35.334146 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -4.805 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -103.976355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.976355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.976355 (E_RNA) where: Base-Base interactions energy: -68.255 where: short stacking energy: -28.397 Base-Backbone interact. energy: -0.099 local terms energy: -35.622345 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -98.799433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.799433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.001691 (E_RNA) where: Base-Base interactions energy: -61.629 where: short stacking energy: -26.127 Base-Backbone interact. energy: -0.734 local terms energy: -36.639397 where: bonds (distance) C4'-P energy: -8.482 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -94.931693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.931693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.986113 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -20.884 Base-Backbone interact. energy: -0.220 local terms energy: -33.816061 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -92.091254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.091254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.615060 (E_RNA) where: Base-Base interactions energy: -59.151 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.879 local terms energy: -32.584775 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -6.151 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.524 (S_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: 70 Temperature: 1.300000 Total energy: -96.150153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.150153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.213025 (E_RNA) where: Base-Base interactions energy: -64.343 where: short stacking energy: -22.481 Base-Backbone interact. energy: -0.551 local terms energy: -31.319496 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.495 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -90.742518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.742518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.803007 (E_RNA) where: Base-Base interactions energy: -58.664 where: short stacking energy: -22.832 Base-Backbone interact. energy: -0.012 local terms energy: -32.127837 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -6.998 flat angles C4'-P-C4' energy: -9.030 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -6.413 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -108.963389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.963389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.004394 (E_RNA) where: Base-Base interactions energy: -72.408 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.417 local terms energy: -36.179115 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -110.510244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.510244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.576657 (E_RNA) where: Base-Base interactions energy: -68.804 where: short stacking energy: -29.629 Base-Backbone interact. energy: -1.827 local terms energy: -39.945119 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -104.478224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.478224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.498599 (E_RNA) where: Base-Base interactions energy: -71.270 where: short stacking energy: -28.084 Base-Backbone interact. energy: -0.241 local terms energy: -32.988086 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -4.084 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -104.764351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.764351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.816124 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -28.289 Base-Backbone interact. energy: -0.478 local terms energy: -36.552684 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -5.364 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -9.190 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: 71 Temperature: 1.100000 Total energy: -102.601725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.601725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.606464 (E_RNA) where: Base-Base interactions energy: -66.504 where: short stacking energy: -26.224 Base-Backbone interact. energy: -0.949 local terms energy: -35.154074 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -6.465 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -98.986719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.986719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.986719 (E_RNA) where: Base-Base interactions energy: -67.685 where: short stacking energy: -24.423 Base-Backbone interact. energy: -1.977 local terms energy: -29.324480 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -3.764 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -5.181 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -101.869004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.869004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.869004 (E_RNA) where: Base-Base interactions energy: -65.878 where: short stacking energy: -23.185 Base-Backbone interact. energy: -0.030 local terms energy: -35.961050 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -7.041 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -97.097752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.097752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.164908 (E_RNA) where: Base-Base interactions energy: -66.264 where: short stacking energy: -26.733 Base-Backbone interact. energy: -0.755 local terms energy: -30.146212 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -2.244 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -97.222135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.237542 (E_RNA) where: Base-Base interactions energy: -66.944 where: short stacking energy: -24.978 Base-Backbone interact. energy: -1.605 local terms energy: -28.688102 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -4.983 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -87.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.551893 (E_RNA) where: Base-Base interactions energy: -58.941 where: short stacking energy: -25.802 Base-Backbone interact. energy: -0.191 local terms energy: -28.420029 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -5.241 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -6.081 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: 72 Temperature: 0.900000 Total energy: -109.218749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.218749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.224654 (E_RNA) where: Base-Base interactions energy: -75.578 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.000 local terms energy: -33.646827 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.728 flat angles C4'-P-C4' energy: -6.754 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -8.680 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: 72 Temperature: 0.950000 Total energy: -104.778413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.778413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.778413 (E_RNA) where: Base-Base interactions energy: -67.879 where: short stacking energy: -25.516 Base-Backbone interact. energy: 0.108 local terms energy: -37.007637 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: -0.000 (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: 72 Temperature: 1.000000 Total energy: -105.074767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.074767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.087424 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -28.477 Base-Backbone interact. energy: -0.716 local terms energy: -36.160133 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.738 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -99.907118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.907118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.957264 (E_RNA) where: Base-Base interactions energy: -68.654 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.001 local terms energy: -31.301968 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -4.794 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -7.517 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: 72 Temperature: 1.100000 Total energy: -102.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.976815 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -28.214 Base-Backbone interact. energy: -0.048 local terms energy: -33.823616 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -7.483 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -101.917309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.917309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.917309 (E_RNA) where: Base-Base interactions energy: -67.443 where: short stacking energy: -25.112 Base-Backbone interact. energy: -0.000 local terms energy: -34.473552 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -97.970561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.970561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.185200 (E_RNA) where: Base-Base interactions energy: -62.706 where: short stacking energy: -25.333 Base-Backbone interact. energy: -1.508 local terms energy: -33.972047 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -5.142 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -97.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.123553 (E_RNA) where: Base-Base interactions energy: -65.985 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.143 local terms energy: -30.995620 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.789 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -5.775 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -94.927293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.927293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.927293 (E_RNA) where: Base-Base interactions energy: -62.163 where: short stacking energy: -20.503 Base-Backbone interact. energy: -1.117 local terms energy: -31.647736 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -98.521490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.521490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.582636 (E_RNA) where: Base-Base interactions energy: -67.438 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.076 local terms energy: -31.069358 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: 0.306 tors. eta vs tors. theta energy: -8.228 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: 73 Temperature: 0.900000 Total energy: -108.958706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.958706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.963153 (E_RNA) where: Base-Base interactions energy: -73.920 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.925 local terms energy: -34.117843 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -111.369292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.369292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.383746 (E_RNA) where: Base-Base interactions energy: -73.638 where: short stacking energy: -30.208 Base-Backbone interact. energy: -0.703 local terms energy: -37.042862 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -106.736015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736015 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -30.035 Base-Backbone interact. energy: -0.799 local terms energy: -36.537242 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 1.050000 Total energy: -103.514222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.514222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.562237 (E_RNA) where: Base-Base interactions energy: -67.268 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.899 local terms energy: -35.394515 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -6.045 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -99.460758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.460758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.592303 (E_RNA) where: Base-Base interactions energy: -67.609 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.758 local terms energy: -31.225384 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -6.116 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -2.751 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -99.598014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.598014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.624361 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -25.968 Base-Backbone interact. energy: -0.900 local terms energy: -29.178894 where: bonds (distance) C4'-P energy: -5.219 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -94.316211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.398774 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -27.258 Base-Backbone interact. energy: -0.018 local terms energy: -25.494247 where: bonds (distance) C4'-P energy: -3.614 bonds (distance) P-C4' energy: -4.423 flat angles C4'-P-C4' energy: -6.005 flat angles P-C4'-P energy: -2.818 tors. eta vs tors. theta energy: -8.635 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: 73 Temperature: 1.250000 Total energy: -95.247069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.247069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.262563 (E_RNA) where: Base-Base interactions energy: -64.636 where: short stacking energy: -28.739 Base-Backbone interact. energy: -0.084 local terms energy: -30.542430 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.613 flat angles P-C4'-P energy: -3.071 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -89.451569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.451569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.506856 (E_RNA) where: Base-Base interactions energy: -61.596 where: short stacking energy: -24.502 Base-Backbone interact. energy: -0.645 local terms energy: -27.266651 where: bonds (distance) C4'-P energy: -2.677 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -3.141 tors. eta vs tors. theta energy: -7.527 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -88.005248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.014427 (E_RNA) where: Base-Base interactions energy: -56.812 where: short stacking energy: -22.145 Base-Backbone interact. energy: -0.716 local terms energy: -30.485955 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -4.192 flat angles C4'-P-C4' energy: -5.356 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -107.098392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.098392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.160669 (E_RNA) where: Base-Base interactions energy: -72.953 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.026 local terms energy: -34.181375 where: bonds (distance) C4'-P energy: -5.935 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -7.583 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -9.279 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -111.546359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.546359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.546359 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -28.654 Base-Backbone interact. energy: -0.043 local terms energy: -41.237125 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -9.236 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: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -104.477056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.477056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.477056 (E_RNA) where: Base-Base interactions energy: -68.399 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.806 local terms energy: -35.272110 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -4.994 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -7.229 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -101.329447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.329447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.329447 (E_RNA) where: Base-Base interactions energy: -67.416 where: short stacking energy: -26.721 Base-Backbone interact. energy: -0.029 local terms energy: -33.884912 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -5.013 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -101.577480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.577480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684757 (E_RNA) where: Base-Base interactions energy: -69.175 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.701 local terms energy: -31.808135 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -4.924 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -7.246 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -100.816638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816638 (E_RNA) where: Base-Base interactions energy: -63.870 where: short stacking energy: -23.378 Base-Backbone interact. energy: -0.773 local terms energy: -36.173481 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -103.650130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.671301 (E_RNA) where: Base-Base interactions energy: -69.864 where: short stacking energy: -30.577 Base-Backbone interact. energy: -0.970 local terms energy: -32.837010 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -4.576 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -7.678 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -99.221916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.221916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.221916 (E_RNA) where: Base-Base interactions energy: -71.961 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.148 local terms energy: -27.112075 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -0.623 flat angles C4'-P-C4' energy: -5.062 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -89.915471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.915471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.188383 (E_RNA) where: Base-Base interactions energy: -54.623 where: short stacking energy: -19.915 Base-Backbone interact. energy: -0.173 local terms energy: -35.393093 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -5.439 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -94.350988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.350988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.369727 (E_RNA) where: Base-Base interactions energy: -64.812 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.545 local terms energy: -29.012289 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -6.419 flat angles C4'-P-C4' energy: -6.738 flat angles P-C4'-P energy: -1.205 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -106.881698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.881698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.920846 (E_RNA) where: Base-Base interactions energy: -71.557 where: short stacking energy: -30.294 Base-Backbone interact. energy: -0.000 local terms energy: -35.363339 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -5.454 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -107.285088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.524310 (E_RNA) where: Base-Base interactions energy: -69.433 where: short stacking energy: -29.401 Base-Backbone interact. energy: -1.605 local terms energy: -36.486808 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -7.331 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -105.728820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.728820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728820 (E_RNA) where: Base-Base interactions energy: -71.323 where: short stacking energy: -30.452 Base-Backbone interact. energy: -0.002 local terms energy: -34.403682 where: bonds (distance) C4'-P energy: -5.800 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -8.411 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.050000 Total energy: -101.643730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.643730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.643730 (E_RNA) where: Base-Base interactions energy: -66.997 where: short stacking energy: -29.487 Base-Backbone interact. energy: -0.000 local terms energy: -34.647016 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -101.089208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.089208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.089208 (E_RNA) where: Base-Base interactions energy: -69.501 where: short stacking energy: -27.979 Base-Backbone interact. energy: -0.022 local terms energy: -31.566479 where: bonds (distance) C4'-P energy: -3.543 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -99.404440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.424341 (E_RNA) where: Base-Base interactions energy: -63.917 where: short stacking energy: -29.517 Base-Backbone interact. energy: -1.254 local terms energy: -34.253254 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -102.812229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.812229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.814107 (E_RNA) where: Base-Base interactions energy: -67.685 where: short stacking energy: -24.738 Base-Backbone interact. energy: -1.020 local terms energy: -34.108401 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -92.652258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.652258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.703137 (E_RNA) where: Base-Base interactions energy: -58.575 where: short stacking energy: -20.839 Base-Backbone interact. energy: -0.528 local terms energy: -33.600520 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -94.954538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.954538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.968543 (E_RNA) where: Base-Base interactions energy: -64.860 where: short stacking energy: -25.493 Base-Backbone interact. energy: -1.085 local terms energy: -29.024123 where: bonds (distance) C4'-P energy: -5.051 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.819 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -92.440936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.440936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.449020 (E_RNA) where: Base-Base interactions energy: -61.120 where: short stacking energy: -21.099 Base-Backbone interact. energy: -0.019 local terms energy: -31.310090 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.030 flat angles P-C4'-P energy: -2.492 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -114.254959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.254959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.254959 (E_RNA) where: Base-Base interactions energy: -74.399 where: short stacking energy: -29.022 Base-Backbone interact. energy: -0.962 local terms energy: -38.894255 where: bonds (distance) C4'-P energy: -6.135 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: -0.000 (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: 76 Temperature: 0.950000 Total energy: -107.735442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.735442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746687 (E_RNA) where: Base-Base interactions energy: -67.465 where: short stacking energy: -30.468 Base-Backbone interact. energy: -1.112 local terms energy: -39.169774 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -8.212 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: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -103.354444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.354444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.354444 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -28.558 Base-Backbone interact. energy: -0.576 local terms energy: -33.508362 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -6.789 flat angles P-C4'-P energy: -2.815 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -100.755326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.755326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.755326 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.012 local terms energy: -32.134154 where: bonds (distance) C4'-P energy: -5.838 bonds (distance) P-C4' energy: -8.021 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -4.240 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -99.786258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.786258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.787211 (E_RNA) where: Base-Base interactions energy: -66.151 where: short stacking energy: -27.680 Base-Backbone interact. energy: -0.002 local terms energy: -33.634336 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -5.818 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -2.293 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -95.239538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.239538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.284049 (E_RNA) where: Base-Base interactions energy: -66.246 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.043 local terms energy: -28.995718 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -5.706 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -99.952402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.952402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.262164 (E_RNA) where: Base-Base interactions energy: -63.524 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.021 local terms energy: -36.717296 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -96.559137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.559137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.602512 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.515 local terms energy: -29.676858 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -5.682 flat angles C4'-P-C4' energy: -4.053 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -92.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.008925 (E_RNA) where: Base-Base interactions energy: -60.381 where: short stacking energy: -22.241 Base-Backbone interact. energy: -0.317 local terms energy: -32.310561 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -6.798 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -93.115837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.366943 (E_RNA) where: Base-Base interactions energy: -59.580 where: short stacking energy: -25.866 Base-Backbone interact. energy: -0.012 local terms energy: -33.775573 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.121 flat angles P-C4'-P energy: -2.624 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -110.342586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.342586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.342586 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -28.495 Base-Backbone interact. energy: -1.262 local terms energy: -38.902091 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.575 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -7.239 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -108.054386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.054386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.054386 (E_RNA) where: Base-Base interactions energy: -70.010 where: short stacking energy: -28.426 Base-Backbone interact. energy: -1.479 local terms energy: -36.564947 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -103.417660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.417660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.417660 (E_RNA) where: Base-Base interactions energy: -68.684 where: short stacking energy: -28.734 Base-Backbone interact. energy: -1.017 local terms energy: -33.716865 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.050000 Total energy: -102.640144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.640144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.719562 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -26.446 Base-Backbone interact. energy: -0.956 local terms energy: -34.290468 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -97.270390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.270390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.270390 (E_RNA) where: Base-Base interactions energy: -61.961 where: short stacking energy: -22.483 Base-Backbone interact. energy: -0.005 local terms energy: -35.305154 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -104.652705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.652705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.683033 (E_RNA) where: Base-Base interactions energy: -67.478 where: short stacking energy: -32.313 Base-Backbone interact. energy: -0.475 local terms energy: -36.729699 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -8.469 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -100.030657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.082081 (E_RNA) where: Base-Base interactions energy: -66.809 where: short stacking energy: -24.967 Base-Backbone interact. energy: -1.532 local terms energy: -31.741375 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -5.871 flat angles C4'-P-C4' energy: -5.781 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -92.867213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.867213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.867213 (E_RNA) where: Base-Base interactions energy: -62.440 where: short stacking energy: -26.388 Base-Backbone interact. energy: -0.010 local terms energy: -30.417250 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.178 flat angles P-C4'-P energy: -1.590 tors. eta vs tors. theta energy: -3.791 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -91.739034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.739034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.743318 (E_RNA) where: Base-Base interactions energy: -60.914 where: short stacking energy: -18.661 Base-Backbone interact. energy: -1.465 local terms energy: -29.364845 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -3.941 flat angles C4'-P-C4' energy: -3.146 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -92.113604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.113604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.405359 (E_RNA) where: Base-Base interactions energy: -60.047 where: short stacking energy: -24.589 Base-Backbone interact. energy: -0.752 local terms energy: -31.606692 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -5.483 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -107.328812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.328812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.408352 (E_RNA) where: Base-Base interactions energy: -68.592 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.002 local terms energy: -38.814648 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -7.221 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -103.062560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.062560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.062560 (E_RNA) where: Base-Base interactions energy: -68.565 where: short stacking energy: -27.461 Base-Backbone interact. energy: -0.244 local terms energy: -34.253297 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -7.632 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -104.251714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.251714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267157 (E_RNA) where: Base-Base interactions energy: -70.342 where: short stacking energy: -27.477 Base-Backbone interact. energy: -0.703 local terms energy: -33.222015 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -2.442 tors. eta vs tors. theta energy: -7.262 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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -104.456125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.456125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.456125 (E_RNA) where: Base-Base interactions energy: -69.809 where: short stacking energy: -31.234 Base-Backbone interact. energy: -1.447 local terms energy: -33.199266 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -101.844743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.844743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.844743 (E_RNA) where: Base-Base interactions energy: -66.054 where: short stacking energy: -24.469 Base-Backbone interact. energy: -1.006 local terms energy: -34.784985 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: -0.000 (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: 78 Temperature: 1.150000 Total energy: -97.160864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.160864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.320259 (E_RNA) where: Base-Base interactions energy: -63.968 where: short stacking energy: -29.592 Base-Backbone interact. energy: -1.840 local terms energy: -31.512554 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -6.874 flat angles C4'-P-C4' energy: -6.309 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -8.029 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -101.485736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.485736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.553975 (E_RNA) where: Base-Base interactions energy: -70.153 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.001 local terms energy: -31.400002 where: bonds (distance) C4'-P energy: -4.243 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -96.050593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.050593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.050593 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -25.093 Base-Backbone interact. energy: -0.010 local terms energy: -30.983283 where: bonds (distance) C4'-P energy: -5.902 bonds (distance) P-C4' energy: -5.346 flat angles C4'-P-C4' energy: -6.576 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -93.630181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.630181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.654514 (E_RNA) where: Base-Base interactions energy: -63.160 where: short stacking energy: -26.993 Base-Backbone interact. energy: -0.002 local terms energy: -30.492497 where: bonds (distance) C4'-P energy: -3.162 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -95.572657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.572657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.572657 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -21.664 Base-Backbone interact. energy: -0.171 local terms energy: -35.054276 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -111.521784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.521784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.620133 (E_RNA) where: Base-Base interactions energy: -73.081 where: short stacking energy: -30.985 Base-Backbone interact. energy: -1.426 local terms energy: -37.113717 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.046 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -9.512 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -109.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.274605 (E_RNA) where: Base-Base interactions energy: -75.087 where: short stacking energy: -30.603 Base-Backbone interact. energy: -0.006 local terms energy: -34.182209 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -8.221 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -107.531756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.531756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.531756 (E_RNA) where: Base-Base interactions energy: -69.370 where: short stacking energy: -30.552 Base-Backbone interact. energy: -0.774 local terms energy: -37.388104 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -106.502981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.502981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.502981 (E_RNA) where: Base-Base interactions energy: -72.127 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.016 local terms energy: -34.360656 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -102.797595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.797595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.797595 (E_RNA) where: Base-Base interactions energy: -67.003 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.047 local terms energy: -35.747339 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -103.854244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.854244 (E_RNA) where: Base-Base interactions energy: -67.078 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.341 local terms energy: -36.434636 where: bonds (distance) C4'-P energy: -7.659 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -8.852 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -100.849686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.849686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.849686 (E_RNA) where: Base-Base interactions energy: -63.916 where: short stacking energy: -25.779 Base-Backbone interact. energy: -1.465 local terms energy: -35.468814 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -92.770209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.770209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.830316 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.000 local terms energy: -28.796998 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -94.684091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.684091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.689547 (E_RNA) where: Base-Base interactions energy: -66.628 where: short stacking energy: -26.429 Base-Backbone interact. energy: 0.388 local terms energy: -28.449668 where: bonds (distance) C4'-P energy: -6.077 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -1.921 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -88.141400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.141400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.461107 (E_RNA) where: Base-Base interactions energy: -56.260 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.293 local terms energy: -31.907789 where: bonds (distance) C4'-P energy: -5.509 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.320 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -109.224236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.224236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.240608 (E_RNA) where: Base-Base interactions energy: -72.828 where: short stacking energy: -29.131 Base-Backbone interact. energy: -0.033 local terms energy: -36.379802 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -7.483 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: 80 Temperature: 0.950000 Total energy: -106.132812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.132812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167990 (E_RNA) where: Base-Base interactions energy: -69.718 where: short stacking energy: -29.167 Base-Backbone interact. energy: -1.811 local terms energy: -34.638666 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -107.823292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823292 (E_RNA) where: Base-Base interactions energy: -68.178 where: short stacking energy: -25.033 Base-Backbone interact. energy: -1.544 local terms energy: -38.101798 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -101.503489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.503489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.544009 (E_RNA) where: Base-Base interactions energy: -63.617 where: short stacking energy: -24.549 Base-Backbone interact. energy: -0.677 local terms energy: -37.250046 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -8.402 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -6.937 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -103.905169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.905169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.939799 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -28.019 Base-Backbone interact. energy: -1.403 local terms energy: -34.730126 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.543 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -98.149700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.149700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.168571 (E_RNA) where: Base-Base interactions energy: -66.991 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.001 local terms energy: -31.176771 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -4.962 flat angles P-C4'-P energy: -3.673 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -101.314690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.314690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.314690 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -30.234 Base-Backbone interact. energy: -0.715 local terms energy: -28.850027 where: bonds (distance) C4'-P energy: -3.353 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -97.002550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.002550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.355138 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -22.020 Base-Backbone interact. energy: -0.000 local terms energy: -33.593195 where: bonds (distance) C4'-P energy: -5.778 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.353 (S_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: 80 Temperature: 1.300000 Total energy: -93.825432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.825432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.858314 (E_RNA) where: Base-Base interactions energy: -66.187 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.146 local terms energy: -27.525348 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -1.983 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -94.396366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.396366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.412604 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -24.126 Base-Backbone interact. energy: -0.030 local terms energy: -29.642615 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -3.121 tors. eta vs tors. theta energy: -3.130 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: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -108.682346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.682346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.687880 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.872 local terms energy: -35.987430 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -6.243 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: 81 Temperature: 0.950000 Total energy: -107.826384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.826384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.826384 (E_RNA) where: Base-Base interactions energy: -74.858 where: short stacking energy: -32.074 Base-Backbone interact. energy: -0.000 local terms energy: -32.968554 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -2.607 tors. eta vs tors. theta energy: -8.226 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -100.505317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.505317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.523650 (E_RNA) where: Base-Base interactions energy: -63.033 where: short stacking energy: -28.082 Base-Backbone interact. energy: -0.000 local terms energy: -37.490923 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -6.745 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: 81 Temperature: 1.050000 Total energy: -104.725553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.725553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807696 (E_RNA) where: Base-Base interactions energy: -68.491 where: short stacking energy: -31.851 Base-Backbone interact. energy: -0.279 local terms energy: -36.037235 where: bonds (distance) C4'-P energy: -5.858 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -97.209843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.209843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.286973 (E_RNA) where: Base-Base interactions energy: -61.657 where: short stacking energy: -22.712 Base-Backbone interact. energy: -0.460 local terms energy: -35.170212 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -3.364 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -9.469 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -98.881649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.881649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.910940 (E_RNA) where: Base-Base interactions energy: -62.659 where: short stacking energy: -25.155 Base-Backbone interact. energy: -0.011 local terms energy: -36.241122 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -98.956161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.956161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.960111 (E_RNA) where: Base-Base interactions energy: -65.809 where: short stacking energy: -20.309 Base-Backbone interact. energy: -0.076 local terms energy: -33.074462 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -8.195 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -94.700305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.700305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.703127 (E_RNA) where: Base-Base interactions energy: -62.828 where: short stacking energy: -21.444 Base-Backbone interact. energy: -0.248 local terms energy: -31.626967 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -5.344 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -6.379 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -94.013466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.013466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.132911 (E_RNA) where: Base-Base interactions energy: -64.503 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.051 local terms energy: -29.578840 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -2.907 tors. eta vs tors. theta energy: -4.990 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -91.986197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.986197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.986197 (E_RNA) where: Base-Base interactions energy: -62.418 where: short stacking energy: -19.853 Base-Backbone interact. energy: -0.757 local terms energy: -28.811031 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.276 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 0.900000 Total energy: -110.574775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.574775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.574775 (E_RNA) where: Base-Base interactions energy: -74.031 where: short stacking energy: -31.264 Base-Backbone interact. energy: -1.157 local terms energy: -35.386842 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -107.549933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.549933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.585163 (E_RNA) where: Base-Base interactions energy: -68.256 where: short stacking energy: -25.885 Base-Backbone interact. energy: -2.671 local terms energy: -36.658060 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -8.852 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -101.528592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.528592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.564987 (E_RNA) where: Base-Base interactions energy: -70.956 where: short stacking energy: -25.506 Base-Backbone interact. energy: 0.338 local terms energy: -30.946475 where: bonds (distance) C4'-P energy: -4.336 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -7.581 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -104.314310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.314310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.420224 (E_RNA) where: Base-Base interactions energy: -65.910 where: short stacking energy: -25.299 Base-Backbone interact. energy: -1.284 local terms energy: -37.226947 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -103.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.574312 (E_RNA) where: Base-Base interactions energy: -66.522 where: short stacking energy: -25.620 Base-Backbone interact. energy: -0.475 local terms energy: -36.576998 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -8.057 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -101.211281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.211281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.232317 (E_RNA) where: Base-Base interactions energy: -64.382 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.001 local terms energy: -36.849037 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -9.060 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: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -99.296455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.296455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.356912 (E_RNA) where: Base-Base interactions energy: -67.614 where: short stacking energy: -26.486 Base-Backbone interact. energy: 0.307 local terms energy: -32.050628 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -92.291319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.291319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374466 (E_RNA) where: Base-Base interactions energy: -57.500 where: short stacking energy: -19.374 Base-Backbone interact. energy: -0.752 local terms energy: -34.122257 where: bonds (distance) C4'-P energy: -5.771 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -87.962210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.962210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.195990 (E_RNA) where: Base-Base interactions energy: -58.583 where: short stacking energy: -23.621 Base-Backbone interact. energy: -0.396 local terms energy: -29.216311 where: bonds (distance) C4'-P energy: -5.494 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.771 flat angles P-C4'-P energy: -3.198 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.234 (S_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: 82 Temperature: 1.350000 Total energy: -91.919801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.919801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.922862 (E_RNA) where: Base-Base interactions energy: -65.512 where: short stacking energy: -21.873 Base-Backbone interact. energy: -0.376 local terms energy: -26.035484 where: bonds (distance) C4'-P energy: -4.588 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -5.573 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -6.133 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -109.210709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.210709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.250022 (E_RNA) where: Base-Base interactions energy: -74.100 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.305 local terms energy: -34.845219 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -3.543 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -108.990662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.990662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039923 (E_RNA) where: Base-Base interactions energy: -71.524 where: short stacking energy: -30.432 Base-Backbone interact. energy: -0.280 local terms energy: -37.235549 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -6.987 flat angles C4'-P-C4' energy: -5.593 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -9.081 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -103.496503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.496503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.496503 (E_RNA) where: Base-Base interactions energy: -66.796 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.001 local terms energy: -36.699244 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -2.335 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -105.599307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.599307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.675959 (E_RNA) where: Base-Base interactions energy: -67.644 where: short stacking energy: -29.621 Base-Backbone interact. energy: -0.000 local terms energy: -38.032186 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -99.860996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.860996 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -22.731 Base-Backbone interact. energy: -0.583 local terms energy: -31.801544 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -2.600 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -95.675862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.675862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.682667 (E_RNA) where: Base-Base interactions energy: -64.156 where: short stacking energy: -29.265 Base-Backbone interact. energy: -0.003 local terms energy: -31.523934 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -5.576 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -97.378533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.378533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.395044 (E_RNA) where: Base-Base interactions energy: -67.942 where: short stacking energy: -28.135 Base-Backbone interact. energy: -0.244 local terms energy: -29.209348 where: bonds (distance) C4'-P energy: -4.595 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -2.656 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -100.486488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.486488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.544539 (E_RNA) where: Base-Base interactions energy: -70.364 where: short stacking energy: -27.922 Base-Backbone interact. energy: -1.815 local terms energy: -28.365691 where: bonds (distance) C4'-P energy: -6.048 bonds (distance) P-C4' energy: -3.314 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -96.830829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.930611 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -27.641 Base-Backbone interact. energy: -0.002 local terms energy: -32.785915 where: bonds (distance) C4'-P energy: -5.105 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -95.060170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.060170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.060170 (E_RNA) where: Base-Base interactions energy: -60.305 where: short stacking energy: -21.191 Base-Backbone interact. energy: -0.000 local terms energy: -34.754727 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.007 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -6.158 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -107.771760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.771760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.818658 (E_RNA) where: Base-Base interactions energy: -71.154 where: short stacking energy: -27.783 Base-Backbone interact. energy: 0.533 local terms energy: -37.196665 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -7.483 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -108.075736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.075736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.075736 (E_RNA) where: Base-Base interactions energy: -68.916 where: short stacking energy: -26.710 Base-Backbone interact. energy: -1.762 local terms energy: -37.397067 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -9.394 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -106.522588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.522588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.600937 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.001 local terms energy: -39.535120 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -7.303 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -108.600337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.600337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.634328 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -28.653 Base-Backbone interact. energy: -1.704 local terms energy: -34.821946 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -4.164 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -102.571007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.571007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.571007 (E_RNA) where: Base-Base interactions energy: -69.153 where: short stacking energy: -31.063 Base-Backbone interact. energy: -0.521 local terms energy: -32.896618 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.593 flat angles C4'-P-C4' energy: -6.671 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -102.332991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.332991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.365970 (E_RNA) where: Base-Base interactions energy: -67.449 where: short stacking energy: -28.929 Base-Backbone interact. energy: -0.584 local terms energy: -34.333311 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -98.071686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.071686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.071686 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -26.750 Base-Backbone interact. energy: -0.329 local terms energy: -31.369518 where: bonds (distance) C4'-P energy: -4.909 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -93.992256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.992256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.037820 (E_RNA) where: Base-Base interactions energy: -65.017 where: short stacking energy: -24.872 Base-Backbone interact. energy: -0.150 local terms energy: -28.870486 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -3.383 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -92.580882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.580882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.641020 (E_RNA) where: Base-Base interactions energy: -60.716 where: short stacking energy: -22.590 Base-Backbone interact. energy: -0.098 local terms energy: -31.827204 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -3.888 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -95.098798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.098798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.161203 (E_RNA) where: Base-Base interactions energy: -65.992 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.225 local terms energy: -28.944299 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -6.965 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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -110.739195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.739195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.739195 (E_RNA) where: Base-Base interactions energy: -74.371 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.630 local terms energy: -35.738088 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -106.712343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.712343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.966332 (E_RNA) where: Base-Base interactions energy: -71.007 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.528 local terms energy: -35.430980 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -104.702007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.702007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720939 (E_RNA) where: Base-Base interactions energy: -71.481 where: short stacking energy: -30.881 Base-Backbone interact. energy: -0.007 local terms energy: -33.233341 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -6.422 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: 85 Temperature: 1.050000 Total energy: -106.152185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.152185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.245376 (E_RNA) where: Base-Base interactions energy: -70.171 where: short stacking energy: -26.956 Base-Backbone interact. energy: -0.029 local terms energy: -36.045586 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.486 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -101.562149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.562149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695572 (E_RNA) where: Base-Base interactions energy: -67.001 where: short stacking energy: -27.526 Base-Backbone interact. energy: -1.165 local terms energy: -33.529549 where: bonds (distance) C4'-P energy: -3.576 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -7.568 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -100.305581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.305581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.530278 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -26.537 Base-Backbone interact. energy: -1.131 local terms energy: -30.646060 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -6.474 flat angles C4'-P-C4' energy: -5.147 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -7.584 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -100.730050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.780970 (E_RNA) where: Base-Base interactions energy: -65.100 where: short stacking energy: -27.301 Base-Backbone interact. energy: -1.543 local terms energy: -34.138822 where: bonds (distance) C4'-P energy: -6.242 bonds (distance) P-C4' energy: -6.048 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -101.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.475217 (E_RNA) where: Base-Base interactions energy: -65.238 where: short stacking energy: -25.641 Base-Backbone interact. energy: -0.047 local terms energy: -36.189869 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -92.558716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.558716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.592589 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -19.992 Base-Backbone interact. energy: -0.099 local terms energy: -29.859883 where: bonds (distance) C4'-P energy: -4.873 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -5.205 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -90.396061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.396061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.455162 (E_RNA) where: Base-Base interactions energy: -58.096 where: short stacking energy: -23.228 Base-Backbone interact. energy: -0.164 local terms energy: -32.195395 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -108.168998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.196019 (E_RNA) where: Base-Base interactions energy: -70.128 where: short stacking energy: -28.569 Base-Backbone interact. energy: -1.770 local terms energy: -36.298048 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -5.190 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -108.536459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.536459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.629781 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -29.715 Base-Backbone interact. energy: -0.965 local terms energy: -37.912947 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -6.898 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -100.299207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.299207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.473126 (E_RNA) where: Base-Base interactions energy: -65.058 where: short stacking energy: -22.743 Base-Backbone interact. energy: -2.089 local terms energy: -33.326344 where: bonds (distance) C4'-P energy: -4.801 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -5.694 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -104.710134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.710134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.710134 (E_RNA) where: Base-Base interactions energy: -67.520 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.019 local terms energy: -37.171114 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -97.504751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.504751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.587098 (E_RNA) where: Base-Base interactions energy: -63.153 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.004 local terms energy: -34.430661 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -98.894616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.894616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.900274 (E_RNA) where: Base-Base interactions energy: -65.037 where: short stacking energy: -24.969 Base-Backbone interact. energy: 1.031 local terms energy: -34.895140 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -7.231 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -5.776 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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -95.623710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.623710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.656903 (E_RNA) where: Base-Base interactions energy: -61.005 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.386 local terms energy: -34.266395 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -4.347 flat angles C4'-P-C4' energy: -7.735 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -8.800 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -95.954680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.954680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.955294 (E_RNA) where: Base-Base interactions energy: -59.605 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.003 local terms energy: -36.348000 where: bonds (distance) C4'-P energy: -7.886 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -7.709 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -93.215442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.215442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.334124 (E_RNA) where: Base-Base interactions energy: -59.764 where: short stacking energy: -28.410 Base-Backbone interact. energy: -0.042 local terms energy: -33.527461 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -1.414 tors. eta vs tors. theta energy: -8.247 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -93.377933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.377933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.446863 (E_RNA) where: Base-Base interactions energy: -62.189 where: short stacking energy: -22.994 Base-Backbone interact. energy: 0.090 local terms energy: -31.347593 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -4.591 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -105.874739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.874739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.976760 (E_RNA) where: Base-Base interactions energy: -66.738 where: short stacking energy: -28.767 Base-Backbone interact. energy: -0.561 local terms energy: -38.677477 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.815 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -7.704 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -104.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.470081 (E_RNA) where: Base-Base interactions energy: -69.799 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.024 local terms energy: -34.646836 where: bonds (distance) C4'-P energy: -5.596 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -2.250 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -105.583426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.583426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.583426 (E_RNA) where: Base-Base interactions energy: -68.818 where: short stacking energy: -23.763 Base-Backbone interact. energy: -0.042 local terms energy: -36.723230 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: -0.000 (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: 87 Temperature: 1.050000 Total energy: -99.203097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203097 (E_RNA) where: Base-Base interactions energy: -71.936 where: short stacking energy: -32.613 Base-Backbone interact. energy: -0.041 local terms energy: -27.226537 where: bonds (distance) C4'-P energy: -5.241 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -2.408 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.100000 Total energy: -103.045197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.045197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.192994 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.064 local terms energy: -34.533232 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.950 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -101.787737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.787737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810944 (E_RNA) where: Base-Base interactions energy: -65.941 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.432 local terms energy: -35.437480 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -5.874 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -8.663 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -93.912802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.912802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.973986 (E_RNA) where: Base-Base interactions energy: -61.341 where: short stacking energy: -21.355 Base-Backbone interact. energy: -0.709 local terms energy: -31.924267 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -4.659 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -6.843 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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -97.208789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.208789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.225661 (E_RNA) where: Base-Base interactions energy: -68.071 where: short stacking energy: -27.672 Base-Backbone interact. energy: -0.001 local terms energy: -29.153771 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -92.923703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.923703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.923703 (E_RNA) where: Base-Base interactions energy: -60.761 where: short stacking energy: -22.080 Base-Backbone interact. energy: -0.012 local terms energy: -32.151263 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -90.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.929533 (E_RNA) where: Base-Base interactions energy: -64.728 where: short stacking energy: -25.619 Base-Backbone interact. energy: -0.030 local terms energy: -26.171380 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -4.520 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -1.010 tors. eta vs tors. theta energy: -5.337 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: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -108.716884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.716884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.972506 (E_RNA) where: Base-Base interactions energy: -71.722 where: short stacking energy: -32.197 Base-Backbone interact. energy: -0.695 local terms energy: -36.555186 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -106.035937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.035937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.088999 (E_RNA) where: Base-Base interactions energy: -69.356 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.233 local terms energy: -36.499984 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -103.784370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.784370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.833838 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -24.480 Base-Backbone interact. energy: -0.772 local terms energy: -37.194551 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.157 flat angles C4'-P-C4' energy: -6.783 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -101.407507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.407507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.407507 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -30.883 Base-Backbone interact. energy: -0.084 local terms energy: -33.879158 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -7.568 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -103.217555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.217555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.222332 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.000 local terms energy: -35.669715 where: bonds (distance) C4'-P energy: -5.733 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -103.460936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.460936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.471970 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -29.953 Base-Backbone interact. energy: -1.365 local terms energy: -33.187976 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -4.474 flat angles P-C4'-P energy: -2.476 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -103.757318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757318 (E_RNA) where: Base-Base interactions energy: -67.945 where: short stacking energy: -28.789 Base-Backbone interact. energy: -1.452 local terms energy: -34.359744 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -4.920 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -97.019185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.019185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.059242 (E_RNA) where: Base-Base interactions energy: -60.625 where: short stacking energy: -26.487 Base-Backbone interact. energy: -0.015 local terms energy: -36.418853 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -8.461 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -95.811715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.811715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.855600 (E_RNA) where: Base-Base interactions energy: -60.025 where: short stacking energy: -22.171 Base-Backbone interact. energy: -1.242 local terms energy: -34.588441 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -6.261 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -94.063234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.063234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.063234 (E_RNA) where: Base-Base interactions energy: -66.479 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.001 local terms energy: -27.583253 where: bonds (distance) C4'-P energy: -2.471 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -6.079 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -109.318159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.318159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.338014 (E_RNA) where: Base-Base interactions energy: -70.540 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.482 local terms energy: -38.315637 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -108.305346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.305346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.305346 (E_RNA) where: Base-Base interactions energy: -71.835 where: short stacking energy: -26.833 Base-Backbone interact. energy: -0.000 local terms energy: -36.470058 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -6.877 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -9.449 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -103.551616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.551616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.596152 (E_RNA) where: Base-Base interactions energy: -68.923 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.537 local terms energy: -34.136219 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -5.945 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -107.330349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.330349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.330349 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -30.880 Base-Backbone interact. energy: -0.004 local terms energy: -32.867828 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -102.812774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.812774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874582 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -27.696 Base-Backbone interact. energy: -0.252 local terms energy: -35.851275 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -2.923 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -99.856935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.856935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.968798 (E_RNA) where: Base-Base interactions energy: -66.380 where: short stacking energy: -25.030 Base-Backbone interact. energy: -0.052 local terms energy: -33.535962 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -4.240 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -100.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.045091 (E_RNA) where: Base-Base interactions energy: -68.508 where: short stacking energy: -29.807 Base-Backbone interact. energy: -1.179 local terms energy: -30.358850 where: bonds (distance) C4'-P energy: -2.301 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.416 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -7.176 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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -89.064471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.064471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.179707 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.001 local terms energy: -29.443289 where: bonds (distance) C4'-P energy: -6.190 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.043 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -94.219458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.219458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.219458 (E_RNA) where: Base-Base interactions energy: -63.874 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.007 local terms energy: -30.338502 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -8.262 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -97.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801335 (E_RNA) where: Base-Base interactions energy: -66.310 where: short stacking energy: -30.253 Base-Backbone interact. energy: -0.555 local terms energy: -30.936133 where: bonds (distance) C4'-P energy: -4.053 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -108.272074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.272074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.324659 (E_RNA) where: Base-Base interactions energy: -67.885 where: short stacking energy: -28.433 Base-Backbone interact. energy: -1.538 local terms energy: -38.901340 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -7.269 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -106.711611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.711611 (E_RNA) where: Base-Base interactions energy: -73.360 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.269 local terms energy: -33.082411 where: bonds (distance) C4'-P energy: -5.001 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -107.238684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.238684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.299000 (E_RNA) where: Base-Base interactions energy: -69.615 where: short stacking energy: -30.772 Base-Backbone interact. energy: 0.143 local terms energy: -37.827376 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -103.644257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.644257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.682851 (E_RNA) where: Base-Base interactions energy: -70.285 where: short stacking energy: -29.256 Base-Backbone interact. energy: -1.454 local terms energy: -31.944210 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -100.738495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.738495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.934773 (E_RNA) where: Base-Base interactions energy: -64.721 where: short stacking energy: -26.381 Base-Backbone interact. energy: 0.164 local terms energy: -36.378468 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -99.060155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.060155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.106347 (E_RNA) where: Base-Base interactions energy: -68.741 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.006 local terms energy: -30.359251 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.624 flat angles P-C4'-P energy: -3.481 tors. eta vs tors. theta energy: -5.917 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -98.334206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.334206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.359539 (E_RNA) where: Base-Base interactions energy: -69.070 where: short stacking energy: -27.796 Base-Backbone interact. energy: -0.021 local terms energy: -29.268700 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -5.199 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -95.313997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.313997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.449324 (E_RNA) where: Base-Base interactions energy: -62.122 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.829 local terms energy: -32.498436 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -4.375 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -98.830720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.830720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.064154 (E_RNA) where: Base-Base interactions energy: -69.181 where: short stacking energy: -28.122 Base-Backbone interact. energy: -0.168 local terms energy: -29.715456 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -3.858 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -93.617871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.644641 (E_RNA) where: Base-Base interactions energy: -62.975 where: short stacking energy: -27.507 Base-Backbone interact. energy: -0.615 local terms energy: -30.054473 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -3.140 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -105.525198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.525198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.562500 (E_RNA) where: Base-Base interactions energy: -67.833 where: short stacking energy: -29.880 Base-Backbone interact. energy: -0.002 local terms energy: -37.727388 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -7.846 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -110.220063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.220063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304871 (E_RNA) where: Base-Base interactions energy: -75.958 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.002 local terms energy: -34.344914 where: bonds (distance) C4'-P energy: -5.869 bonds (distance) P-C4' energy: -5.513 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -9.193 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -103.396318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.396318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.396318 (E_RNA) where: Base-Base interactions energy: -65.432 where: short stacking energy: -26.837 Base-Backbone interact. energy: -0.813 local terms energy: -37.151188 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -104.179054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.179054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.294803 (E_RNA) where: Base-Base interactions energy: -65.852 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.002 local terms energy: -38.440777 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -107.865763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.865763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.865763 (E_RNA) where: Base-Base interactions energy: -71.601 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.662 local terms energy: -35.602822 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -101.188333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.188333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.250938 (E_RNA) where: Base-Base interactions energy: -64.499 where: short stacking energy: -20.943 Base-Backbone interact. energy: -0.480 local terms energy: -36.271949 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -97.550699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.550699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.558696 (E_RNA) where: Base-Base interactions energy: -64.286 where: short stacking energy: -24.967 Base-Backbone interact. energy: -0.001 local terms energy: -33.271809 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -5.983 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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -95.623779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.623779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.847941 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.701 local terms energy: -32.207991 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -1.900 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -91.544414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.544414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.686564 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -27.993 Base-Backbone interact. energy: -1.388 local terms energy: -26.572391 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -6.691 flat angles C4'-P-C4' energy: -2.743 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -96.340510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.340510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.363213 (E_RNA) where: Base-Base interactions energy: -64.575 where: short stacking energy: -25.957 Base-Backbone interact. energy: -0.992 local terms energy: -30.795811 where: bonds (distance) C4'-P energy: -4.041 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.336 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -7.437 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -106.924144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.924144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.138691 (E_RNA) where: Base-Base interactions energy: -71.023 where: short stacking energy: -24.899 Base-Backbone interact. energy: 0.304 local terms energy: -36.419400 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -5.920 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -8.901 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -107.567573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.567573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.730076 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -30.179 Base-Backbone interact. energy: -0.009 local terms energy: -35.375827 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -8.210 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: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -100.020117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.020117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.020117 (E_RNA) where: Base-Base interactions energy: -65.460 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.477 local terms energy: -34.083553 where: bonds (distance) C4'-P energy: -6.720 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -104.450623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.450623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.632490 (E_RNA) where: Base-Base interactions energy: -67.381 where: short stacking energy: -28.468 Base-Backbone interact. energy: -1.208 local terms energy: -36.043458 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -5.981 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -100.559602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.559602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.651347 (E_RNA) where: Base-Base interactions energy: -66.338 where: short stacking energy: -27.586 Base-Backbone interact. energy: -1.145 local terms energy: -33.168850 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -3.812 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -98.447187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.447187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.548770 (E_RNA) where: Base-Base interactions energy: -64.551 where: short stacking energy: -28.436 Base-Backbone interact. energy: -0.220 local terms energy: -33.777408 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -2.716 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -98.363861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.363861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.363861 (E_RNA) where: Base-Base interactions energy: -67.512 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.305 local terms energy: -30.546859 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.175 flat angles C4'-P-C4' energy: -5.318 flat angles P-C4'-P energy: -2.906 tors. eta vs tors. theta energy: -8.552 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -94.939636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.939636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.976194 (E_RNA) where: Base-Base interactions energy: -66.650 where: short stacking energy: -30.784 Base-Backbone interact. energy: -0.000 local terms energy: -28.326118 where: bonds (distance) C4'-P energy: -5.667 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -3.538 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -7.641 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -90.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.405484 (E_RNA) where: Base-Base interactions energy: -58.884 where: short stacking energy: -24.711 Base-Backbone interact. energy: -0.830 local terms energy: -30.691506 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -7.166 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -89.391691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.391691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.392294 (E_RNA) where: Base-Base interactions energy: -59.380 where: short stacking energy: -22.558 Base-Backbone interact. energy: -0.205 local terms energy: -29.807572 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -5.631 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -6.681 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -109.844644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.844644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.851052 (E_RNA) where: Base-Base interactions energy: -73.456 where: short stacking energy: -31.776 Base-Backbone interact. energy: -0.059 local terms energy: -36.336597 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -1.743 tors. eta vs tors. theta energy: -8.443 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -104.435299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.435299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.483650 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.000 local terms energy: -33.767932 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -104.740757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.740757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740757 (E_RNA) where: Base-Base interactions energy: -69.785 where: short stacking energy: -28.162 Base-Backbone interact. energy: -0.770 local terms energy: -34.186103 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -5.395 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -108.554622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.554622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.651494 (E_RNA) where: Base-Base interactions energy: -71.093 where: short stacking energy: -28.244 Base-Backbone interact. energy: -1.415 local terms energy: -36.142655 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -5.431 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -102.575402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.575402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.575402 (E_RNA) where: Base-Base interactions energy: -69.265 where: short stacking energy: -27.010 Base-Backbone interact. energy: -1.366 local terms energy: -31.944662 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -99.180892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.180892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.273464 (E_RNA) where: Base-Base interactions energy: -66.529 where: short stacking energy: -25.687 Base-Backbone interact. energy: -1.797 local terms energy: -30.947804 where: bonds (distance) C4'-P energy: -5.716 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -5.874 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -93.356225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.513481 (E_RNA) where: Base-Base interactions energy: -64.873 where: short stacking energy: -25.472 Base-Backbone interact. energy: -0.570 local terms energy: -28.070220 where: bonds (distance) C4'-P energy: -5.335 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -3.700 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -93.653599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.653599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.653599 (E_RNA) where: Base-Base interactions energy: -63.482 where: short stacking energy: -26.639 Base-Backbone interact. energy: -0.096 local terms energy: -30.076026 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -93.478857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.478857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.478857 (E_RNA) where: Base-Base interactions energy: -61.130 where: short stacking energy: -26.509 Base-Backbone interact. energy: -0.017 local terms energy: -32.332582 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -1.763 tors. eta vs tors. theta energy: -7.810 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -90.501919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.501919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.539956 (E_RNA) where: Base-Base interactions energy: -61.188 where: short stacking energy: -22.768 Base-Backbone interact. energy: -0.499 local terms energy: -28.853186 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -1.621 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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -107.553254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.553254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.666116 (E_RNA) where: Base-Base interactions energy: -74.621 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.002 local terms energy: -33.042237 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -106.250786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.250786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.250786 (E_RNA) where: Base-Base interactions energy: -70.645 where: short stacking energy: -25.508 Base-Backbone interact. energy: -1.080 local terms energy: -34.525337 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -105.333346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.333346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.337977 (E_RNA) where: Base-Base interactions energy: -68.926 where: short stacking energy: -27.542 Base-Backbone interact. energy: -0.791 local terms energy: -35.620665 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -105.747903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.747903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.833872 (E_RNA) where: Base-Base interactions energy: -72.177 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.136 local terms energy: -33.520411 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -2.210 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -100.284287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.284287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.284287 (E_RNA) where: Base-Base interactions energy: -64.142 where: short stacking energy: -22.738 Base-Backbone interact. energy: -0.778 local terms energy: -35.364505 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -97.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.217299 (E_RNA) where: Base-Base interactions energy: -63.106 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.081 local terms energy: -34.030775 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -5.947 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -6.674 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: 94 Temperature: 1.200000 Total energy: -105.630322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.630322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630322 (E_RNA) where: Base-Base interactions energy: -70.671 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.560 local terms energy: -34.399588 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -6.003 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -99.376322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.399029 (E_RNA) where: Base-Base interactions energy: -68.322 where: short stacking energy: -27.036 Base-Backbone interact. energy: -1.546 local terms energy: -29.530379 where: bonds (distance) C4'-P energy: -5.484 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -3.118 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -96.532786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.532786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.597793 (E_RNA) where: Base-Base interactions energy: -62.943 where: short stacking energy: -22.941 Base-Backbone interact. energy: -1.792 local terms energy: -31.862627 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -4.796 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -93.452021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.452021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.567211 (E_RNA) where: Base-Base interactions energy: -64.851 where: short stacking energy: -26.990 Base-Backbone interact. energy: -0.160 local terms energy: -28.556258 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -4.087 flat angles C4'-P-C4' energy: -6.535 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -109.743864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.743864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.836119 (E_RNA) where: Base-Base interactions energy: -73.993 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.750 local terms energy: -35.093386 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -6.367 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -8.682 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -105.733748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.733748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.733748 (E_RNA) where: Base-Base interactions energy: -68.308 where: short stacking energy: -27.988 Base-Backbone interact. energy: -1.691 local terms energy: -35.734750 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -8.492 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -107.867323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.867323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.869575 (E_RNA) where: Base-Base interactions energy: -68.568 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.096 local terms energy: -39.206110 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -9.213 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -99.906375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.906375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.906375 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.000 local terms energy: -30.847066 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -5.387 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -2.048 tors. eta vs tors. theta energy: -9.147 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -104.441551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.466527 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -29.766 Base-Backbone interact. energy: -1.087 local terms energy: -33.879191 where: bonds (distance) C4'-P energy: -5.622 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -7.324 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: 95 Temperature: 1.150000 Total energy: -95.930759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.930759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.930759 (E_RNA) where: Base-Base interactions energy: -63.396 where: short stacking energy: -26.654 Base-Backbone interact. energy: -0.000 local terms energy: -32.534261 where: bonds (distance) C4'-P energy: -4.816 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -99.711133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.711133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.825513 (E_RNA) where: Base-Base interactions energy: -65.315 where: short stacking energy: -25.161 Base-Backbone interact. energy: -0.381 local terms energy: -34.129569 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -7.960 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -98.656353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.656353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.845677 (E_RNA) where: Base-Base interactions energy: -68.833 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.000 local terms energy: -30.012700 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -5.894 flat angles C4'-P-C4' energy: -4.705 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -84.228174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.228174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.268097 (E_RNA) where: Base-Base interactions energy: -57.400 where: short stacking energy: -22.100 Base-Backbone interact. energy: -1.342 local terms energy: -25.526037 where: bonds (distance) C4'-P energy: -4.591 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -5.277 flat angles P-C4'-P energy: -1.924 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -84.664338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.664338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.813359 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -23.229 Base-Backbone interact. energy: -0.073 local terms energy: -29.142995 where: bonds (distance) C4'-P energy: -3.783 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -7.787 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -107.044357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.044357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.066459 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -30.088 Base-Backbone interact. energy: -1.840 local terms energy: -34.560667 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.094 flat angles P-C4'-P energy: -1.973 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -108.553030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.553030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.553030 (E_RNA) where: Base-Base interactions energy: -72.438 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.078 local terms energy: -36.037171 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -6.966 flat angles C4'-P-C4' energy: -5.898 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: -0.000 (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: 96 Temperature: 1.000000 Total energy: -103.689690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.689690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.742147 (E_RNA) where: Base-Base interactions energy: -67.876 where: short stacking energy: -27.036 Base-Backbone interact. energy: -0.000 local terms energy: -35.866168 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.771 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -7.385 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -104.165256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.165256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.184357 (E_RNA) where: Base-Base interactions energy: -71.586 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.912 local terms energy: -31.687189 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -7.897 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -103.544683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.544683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.544683 (E_RNA) where: Base-Base interactions energy: -70.207 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.787 local terms energy: -32.550710 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -5.975 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -100.515372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.515372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.516164 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.042 local terms energy: -33.067457 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -100.059457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.059457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.067315 (E_RNA) where: Base-Base interactions energy: -63.010 where: short stacking energy: -23.549 Base-Backbone interact. energy: -0.204 local terms energy: -36.852872 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -90.545068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.573096 (E_RNA) where: Base-Base interactions energy: -61.084 where: short stacking energy: -19.638 Base-Backbone interact. energy: -0.095 local terms energy: -29.393530 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -4.775 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -4.846 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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -84.408735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.408735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.469598 (E_RNA) where: Base-Base interactions energy: -56.129 where: short stacking energy: -20.959 Base-Backbone interact. energy: -0.121 local terms energy: -28.219334 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -5.350 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -4.113 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -58.779778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.779778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.737139 (E_RNA) where: Base-Base interactions energy: -37.620 where: short stacking energy: -17.705 Base-Backbone interact. energy: -0.005 local terms energy: -25.112694 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -2.339 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -106.337236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.337236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.544602 (E_RNA) where: Base-Base interactions energy: -68.461 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.000 local terms energy: -38.083393 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.080 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -107.299708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.299708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.309060 (E_RNA) where: Base-Base interactions energy: -72.769 where: short stacking energy: -27.835 Base-Backbone interact. energy: -0.292 local terms energy: -34.248151 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -9.135 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: 97 Temperature: 1.000000 Total energy: -103.751683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.751683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.848997 (E_RNA) where: Base-Base interactions energy: -72.649 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.982 local terms energy: -30.218152 where: bonds (distance) C4'-P energy: -3.072 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -101.899819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.899819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.942723 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -26.782 Base-Backbone interact. energy: -0.000 local terms energy: -37.798333 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.221 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -6.996 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -96.793942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.793942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.795291 (E_RNA) where: Base-Base interactions energy: -63.662 where: short stacking energy: -21.611 Base-Backbone interact. energy: -0.289 local terms energy: -32.844842 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -100.349605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.349605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.374580 (E_RNA) where: Base-Base interactions energy: -69.627 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.757 local terms energy: -29.990486 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -5.343 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -99.023765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.023765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.028833 (E_RNA) where: Base-Base interactions energy: -65.437 where: short stacking energy: -24.355 Base-Backbone interact. energy: -0.534 local terms energy: -33.058024 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -101.293214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.293214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.293214 (E_RNA) where: Base-Base interactions energy: -70.766 where: short stacking energy: -27.990 Base-Backbone interact. energy: -0.001 local terms energy: -30.527202 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -8.311 flat angles C4'-P-C4' energy: -6.147 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -97.375635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.375635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.375635 (E_RNA) where: Base-Base interactions energy: -69.207 where: short stacking energy: -29.039 Base-Backbone interact. energy: 1.376 local terms energy: -29.544533 where: bonds (distance) C4'-P energy: -4.971 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -55.809780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.809780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.992153 (E_RNA) where: Base-Base interactions energy: -31.911 where: short stacking energy: -12.279 Base-Backbone interact. energy: -0.092 local terms energy: -24.988999 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: 0.129 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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -110.335546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.335546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.339202 (E_RNA) where: Base-Base interactions energy: -70.947 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.728 local terms energy: -38.664808 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -106.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.629818 (E_RNA) where: Base-Base interactions energy: -70.613 where: short stacking energy: -30.189 Base-Backbone interact. energy: -0.017 local terms energy: -35.999774 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -7.164 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: 98 Temperature: 1.000000 Total energy: -105.626959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.626959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.660435 (E_RNA) where: Base-Base interactions energy: -68.794 where: short stacking energy: -32.556 Base-Backbone interact. energy: -0.726 local terms energy: -36.140395 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -105.537012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.537012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.576445 (E_RNA) where: Base-Base interactions energy: -71.148 where: short stacking energy: -32.081 Base-Backbone interact. energy: -1.126 local terms energy: -33.302754 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -101.830817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.830817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.830817 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -25.332 Base-Backbone interact. energy: -0.112 local terms energy: -34.964019 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -5.721 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -5.973 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -105.253924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.253924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.253924 (E_RNA) where: Base-Base interactions energy: -70.976 where: short stacking energy: -29.524 Base-Backbone interact. energy: -0.783 local terms energy: -33.494739 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -6.167 flat angles P-C4'-P energy: -3.146 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 1.200000 Total energy: -101.303465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.303465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.317107 (E_RNA) where: Base-Base interactions energy: -66.905 where: short stacking energy: -26.879 Base-Backbone interact. energy: -1.918 local terms energy: -32.493660 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -99.766424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.766424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.959802 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -22.966 Base-Backbone interact. energy: -0.020 local terms energy: -40.272088 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -93.997847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.997847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.079909 (E_RNA) where: Base-Base interactions energy: -59.318 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.051 local terms energy: -34.710914 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.956 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -88.106410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.106410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.106410 (E_RNA) where: Base-Base interactions energy: -63.053 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.042 local terms energy: -25.011578 where: bonds (distance) C4'-P energy: -0.849 bonds (distance) P-C4' energy: -5.082 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -106.711904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816133 (E_RNA) where: Base-Base interactions energy: -72.946 where: short stacking energy: -30.438 Base-Backbone interact. energy: -0.296 local terms energy: -33.574035 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -6.338 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -6.599 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: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -105.948884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.948884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.055597 (E_RNA) where: Base-Base interactions energy: -68.357 where: short stacking energy: -29.076 Base-Backbone interact. energy: -0.004 local terms energy: -37.695353 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -9.630 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: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -103.603992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.603992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.664875 (E_RNA) where: Base-Base interactions energy: -68.611 where: short stacking energy: -30.151 Base-Backbone interact. energy: -1.825 local terms energy: -33.228063 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -6.705 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -5.382 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -101.046257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.046257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.090985 (E_RNA) where: Base-Base interactions energy: -70.393 where: short stacking energy: -24.581 Base-Backbone interact. energy: -0.297 local terms energy: -30.401198 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: 1.199 tors. eta vs tors. theta energy: -8.374 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -101.276946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.276946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.285273 (E_RNA) where: Base-Base interactions energy: -67.770 where: short stacking energy: -25.641 Base-Backbone interact. energy: -0.512 local terms energy: -33.003284 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.637 flat angles C4'-P-C4' energy: -3.427 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -7.532 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -104.361568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.361568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.457179 (E_RNA) where: Base-Base interactions energy: -66.118 where: short stacking energy: -28.364 Base-Backbone interact. energy: -0.998 local terms energy: -37.341434 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -9.753 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -95.790610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.790610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.848918 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -25.632 Base-Backbone interact. energy: -1.519 local terms energy: -32.677209 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -6.161 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -89.056944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.056944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.056944 (E_RNA) where: Base-Base interactions energy: -64.025 where: short stacking energy: -24.020 Base-Backbone interact. energy: -0.018 local terms energy: -25.013636 where: bonds (distance) C4'-P energy: -3.804 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.414 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.300000 Total energy: -94.016648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.016648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.075391 (E_RNA) where: Base-Base interactions energy: -59.226 where: short stacking energy: -23.583 Base-Backbone interact. energy: -1.869 local terms energy: -32.980506 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.116 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -91.163279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.248378 (E_RNA) where: Base-Base interactions energy: -62.753 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.002 local terms energy: -28.492822 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -1.077 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -107.260163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.260163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.293064 (E_RNA) where: Base-Base interactions energy: -70.552 where: short stacking energy: -30.555 Base-Backbone interact. energy: -0.200 local terms energy: -36.541280 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -103.713487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.713487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.751917 (E_RNA) where: Base-Base interactions energy: -70.648 where: short stacking energy: -28.989 Base-Backbone interact. energy: -0.510 local terms energy: -32.594033 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -5.347 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -104.778020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.778020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.822427 (E_RNA) where: Base-Base interactions energy: -68.027 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.736 local terms energy: -36.059754 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -106.600154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.600154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.731254 (E_RNA) where: Base-Base interactions energy: -71.322 where: short stacking energy: -29.623 Base-Backbone interact. energy: -0.829 local terms energy: -34.579759 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -7.165 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: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -101.144538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.144538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.313925 (E_RNA) where: Base-Base interactions energy: -67.616 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.740 local terms energy: -32.958179 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -99.037325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.037325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.052436 (E_RNA) where: Base-Base interactions energy: -69.513 where: short stacking energy: -26.667 Base-Backbone interact. energy: -1.336 local terms energy: -28.202987 where: bonds (distance) C4'-P energy: -2.790 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -96.471773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.471773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.503891 (E_RNA) where: Base-Base interactions energy: -69.770 where: short stacking energy: -28.543 Base-Backbone interact. energy: -0.047 local terms energy: -26.687009 where: bonds (distance) C4'-P energy: -3.436 bonds (distance) P-C4' energy: -4.587 flat angles C4'-P-C4' energy: -6.121 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -90.900967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.900967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.900967 (E_RNA) where: Base-Base interactions energy: -62.509 where: short stacking energy: -22.676 Base-Backbone interact. energy: -0.009 local terms energy: -28.382369 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -4.980 flat angles C4'-P-C4' energy: -3.493 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -93.463806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.463806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.731082 (E_RNA) where: Base-Base interactions energy: -63.114 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.304 local terms energy: -30.313051 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -90.487950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.487950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.502571 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.000 local terms energy: -32.730854 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -2.076 tors. eta vs tors. theta energy: -7.907 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -110.263861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.263861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.281604 (E_RNA) where: Base-Base interactions energy: -72.894 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.014 local terms energy: -37.373020 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -8.865 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -103.941799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.941799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.941799 (E_RNA) where: Base-Base interactions energy: -68.803 where: short stacking energy: -29.895 Base-Backbone interact. energy: -1.974 local terms energy: -33.164909 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -99.501935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.501935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.609574 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.680 local terms energy: -28.922023 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -4.058 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -5.584 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: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -107.040667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.040667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.065918 (E_RNA) where: Base-Base interactions energy: -72.894 where: short stacking energy: -31.403 Base-Backbone interact. energy: -0.001 local terms energy: -34.171669 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -4.776 flat angles P-C4'-P energy: -3.942 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -97.483182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.483182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.520227 (E_RNA) where: Base-Base interactions energy: -62.003 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.459 local terms energy: -35.058351 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -7.045 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -6.674 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -102.880425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.880425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.880425 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.071 local terms energy: -35.575643 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -4.968 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.200000 Total energy: -99.840587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.840587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.909223 (E_RNA) where: Base-Base interactions energy: -69.960 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.004 local terms energy: -29.945790 where: bonds (distance) C4'-P energy: -5.914 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.914 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -101.768793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.768793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874180 (E_RNA) where: Base-Base interactions energy: -66.324 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.028 local terms energy: -35.522159 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -2.849 tors. eta vs tors. theta energy: -9.651 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -83.237420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.242595 (E_RNA) where: Base-Base interactions energy: -61.605 where: short stacking energy: -25.266 Base-Backbone interact. energy: 1.093 local terms energy: -22.730344 where: bonds (distance) C4'-P energy: -4.091 bonds (distance) P-C4' energy: -6.144 flat angles C4'-P-C4' energy: -6.045 flat angles P-C4'-P energy: -2.046 tors. eta vs tors. theta energy: -4.405 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -93.696145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.696145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.747305 (E_RNA) where: Base-Base interactions energy: -63.332 where: short stacking energy: -28.035 Base-Backbone interact. energy: 0.143 local terms energy: -30.558534 where: bonds (distance) C4'-P energy: -4.967 bonds (distance) P-C4' energy: -5.738 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -8.194 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1286580 moves confirmed later: 1436355 all moves confirmed: 2722935 percent of confirmed moves: 1.701834 current total energy: -96.566838 recalc. total energy: -96.566838 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1263085 moves confirmed later: 1407907 all moves confirmed: 2670992 percent of confirmed moves: 1.669370 current total energy: -87.594410 recalc. total energy: -87.594410 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1397152 moves confirmed later: 1577153 all moves confirmed: 2974305 percent of confirmed moves: 1.858941 current total energy: -82.137970 recalc. total energy: -82.137970 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1229739 moves confirmed later: 1363936 all moves confirmed: 2593675 percent of confirmed moves: 1.621047 current total energy: -83.450843 recalc. total energy: -83.450843 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1361393 moves confirmed later: 1534476 all moves confirmed: 2895869 percent of confirmed moves: 1.809918 current total energy: -81.043738 recalc. total energy: -81.043738 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1359526 moves confirmed later: 1536205 all moves confirmed: 2895731 percent of confirmed moves: 1.809832 current total energy: -72.542393 recalc. total energy: -72.542393 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1344527 moves confirmed later: 1513872 all moves confirmed: 2858399 percent of confirmed moves: 1.786499 current total energy: -65.659651 recalc. total energy: -65.659651 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1266245 moves confirmed later: 1411268 all moves confirmed: 2677513 percent of confirmed moves: 1.673446 current total energy: -79.321519 recalc. total energy: -79.321519 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1308893 moves confirmed later: 1464465 all moves confirmed: 2773358 percent of confirmed moves: 1.733349 current total energy: -47.902734 recalc. total energy: -47.902734 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1382516 moves confirmed later: 1559102 all moves confirmed: 2941618 percent of confirmed moves: 1.838511 current total energy: -46.345366 recalc. total energy: -46.345366 out arg RESULTS//1/Tetraloop_10_steps-abbc1b98_01 Time of doing 1600000 iterations: 1362.875 seconds