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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/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-d2dda650/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d2dda650/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 10 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539456 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.005 local terms energy: -34.327659 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080997 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.846 local terms energy: -35.656915 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.525677 (E_RNA) where: Base-Base interactions energy: -67.311 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.002 local terms energy: -32.212397 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -7.365 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351240 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.013 local terms energy: -29.805887 where: bonds (distance) C4'-P energy: -4.971 bonds (distance) P-C4' energy: -6.127 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -98.139362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139362 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.004 local terms energy: -33.351926 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -94.684934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.684934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.709147 (E_RNA) where: Base-Base interactions energy: -59.235 where: short stacking energy: -19.814 Base-Backbone interact. energy: -0.134 local terms energy: -35.339378 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.843827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843827 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -31.673 Base-Backbone interact. energy: -1.054 local terms energy: -36.218073 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -96.743871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.759028 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.011 local terms energy: -33.333025 where: bonds (distance) C4'-P energy: -4.512 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315499 (E_RNA) where: Base-Base interactions energy: -72.555 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.001 local terms energy: -33.759670 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969821 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.401 local terms energy: -34.590179 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -99.452174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.452174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.480506 (E_RNA) where: Base-Base interactions energy: -64.145 where: short stacking energy: -23.752 Base-Backbone interact. energy: -0.524 local terms energy: -34.812053 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.089113 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -28.498 Base-Backbone interact. energy: -1.910 local terms energy: -31.343059 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.594141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.594141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.594141 (E_RNA) where: Base-Base interactions energy: -62.162 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.070 local terms energy: -31.362718 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -7.206 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -109.394875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.394875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403776 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -27.802 Base-Backbone interact. energy: -1.638 local terms energy: -36.705088 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -96.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.046330 (E_RNA) where: Base-Base interactions energy: -61.601 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.008 local terms energy: -35.437793 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -104.070661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.070661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.116528 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -28.397 Base-Backbone interact. energy: -0.105 local terms energy: -35.791758 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -97.330147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.365849 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -23.045 Base-Backbone interact. energy: -1.843 local terms energy: -33.204277 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -92.838362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.838362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.845293 (E_RNA) where: Base-Base interactions energy: -59.896 where: short stacking energy: -21.793 Base-Backbone interact. energy: -0.175 local terms energy: -32.774449 where: bonds (distance) C4'-P energy: -5.840 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.975 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -6.835 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.212745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.349246 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -17.425 Base-Backbone interact. energy: -0.156 local terms energy: -31.014161 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844521 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.157 local terms energy: -35.756442 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -106.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853901 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -30.885 Base-Backbone interact. energy: -1.242 local terms energy: -34.009464 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -103.417990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.417990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.417990 (E_RNA) where: Base-Base interactions energy: -63.493 where: short stacking energy: -25.986 Base-Backbone interact. energy: -1.730 local terms energy: -38.195139 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -6.759 flat angles C4'-P-C4' energy: -8.404 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -97.589649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.665223 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.017 local terms energy: -36.258594 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -103.151181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381603 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.908 local terms energy: -36.592338 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -92.146669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.202386 (E_RNA) where: Base-Base interactions energy: -62.146 where: short stacking energy: -23.194 Base-Backbone interact. energy: -0.779 local terms energy: -29.277593 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -90.499064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.499064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.818593 (E_RNA) where: Base-Base interactions energy: -57.181 where: short stacking energy: -20.424 Base-Backbone interact. energy: -0.003 local terms energy: -33.634577 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -6.367 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: 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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -104.193355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.193355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.344012 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -26.768 Base-Backbone interact. energy: -0.006 local terms energy: -34.819166 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -6.268 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -107.478791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.478791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.591349 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -30.810 Base-Backbone interact. energy: -0.822 local terms energy: -38.410648 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -6.422 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -101.235087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.235087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.339026 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -26.976 Base-Backbone interact. energy: -0.311 local terms energy: -33.641461 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.243 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -8.168 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: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -97.604938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884729 (E_RNA) where: Base-Base interactions energy: -59.172 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.002 local terms energy: -38.709958 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -89.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.786666 (E_RNA) where: Base-Base interactions energy: -57.322 where: short stacking energy: -20.930 Base-Backbone interact. energy: -0.139 local terms energy: -32.326034 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -92.473312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.473312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.473312 (E_RNA) where: Base-Base interactions energy: -63.644 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.209 local terms energy: -28.620659 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -7.238 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -107.856372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.856372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.868483 (E_RNA) where: Base-Base interactions energy: -69.278 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.779 local terms energy: -37.811434 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -7.990 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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119021 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.216 local terms energy: -31.000618 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -106.771765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.771765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.771765 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.006 local terms energy: -34.419213 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.147 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -100.415017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.415017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.425442 (E_RNA) where: Base-Base interactions energy: -68.058 where: short stacking energy: -25.465 Base-Backbone interact. energy: 0.663 local terms energy: -33.030220 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 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: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -88.073623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.345542 (E_RNA) where: Base-Base interactions energy: -56.636 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.009 local terms energy: -31.700672 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -5.873 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -2.334 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -93.580616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.580616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.656050 (E_RNA) where: Base-Base interactions energy: -64.429 where: short stacking energy: -28.369 Base-Backbone interact. energy: -1.285 local terms energy: -27.942653 where: bonds (distance) C4'-P energy: -5.447 bonds (distance) P-C4' energy: -4.486 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -89.164807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.164807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.164807 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -20.980 Base-Backbone interact. energy: -0.820 local terms energy: -26.202015 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -5.147 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.773823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.773823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.157568 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.767 local terms energy: -38.266679 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -109.003456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.048181 (E_RNA) where: Base-Base interactions energy: -73.097 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.513 local terms energy: -35.438036 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810047 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.018 local terms energy: -33.335790 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -102.179381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.179381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.230270 (E_RNA) where: Base-Base interactions energy: -65.869 where: short stacking energy: -27.222 Base-Backbone interact. energy: -0.766 local terms energy: -35.595620 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.649 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -99.635526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.635526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.651497 (E_RNA) where: Base-Base interactions energy: -67.460 where: short stacking energy: -27.822 Base-Backbone interact. energy: -0.148 local terms energy: -32.043094 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -8.101 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -93.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405591 (E_RNA) where: Base-Base interactions energy: -59.613 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.000 local terms energy: -33.792580 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -97.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.668611 (E_RNA) where: Base-Base interactions energy: -69.405 where: short stacking energy: -28.908 Base-Backbone interact. energy: -0.148 local terms energy: -28.115510 where: bonds (distance) C4'-P energy: -5.879 bonds (distance) P-C4' energy: -5.219 flat angles C4'-P-C4' energy: -5.968 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -7.005 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: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -91.116414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.172301 (E_RNA) where: Base-Base interactions energy: -58.390 where: short stacking energy: -26.707 Base-Backbone interact. energy: -0.001 local terms energy: -32.781677 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -85.258863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.267448 (E_RNA) where: Base-Base interactions energy: -57.609 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.697 local terms energy: -26.962315 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -2.776 flat angles P-C4'-P energy: -2.323 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -105.349184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.349184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.375118 (E_RNA) where: Base-Base interactions energy: -68.739 where: short stacking energy: -25.173 Base-Backbone interact. energy: -1.464 local terms energy: -35.172856 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -107.841578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.841578 (E_RNA) where: Base-Base interactions energy: -70.546 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.781 local terms energy: -36.514591 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -101.584431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.584431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.640232 (E_RNA) where: Base-Base interactions energy: -66.540 where: short stacking energy: -27.267 Base-Backbone interact. energy: -0.004 local terms energy: -35.095986 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -6.829 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -100.250902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.250902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.250902 (E_RNA) where: Base-Base interactions energy: -73.178 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.212 local terms energy: -26.861031 where: bonds (distance) C4'-P energy: -5.848 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -1.155 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -95.397377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.397377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.585606 (E_RNA) where: Base-Base interactions energy: -66.733 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.092 local terms energy: -28.760862 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -5.618 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: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -95.822874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.856004 (E_RNA) where: Base-Base interactions energy: -66.082 where: short stacking energy: -26.287 Base-Backbone interact. energy: -0.023 local terms energy: -29.751430 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.316 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -90.807682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.807682 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -23.812 Base-Backbone interact. energy: -0.676 local terms energy: -27.767002 where: bonds (distance) C4'-P energy: -5.159 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.233 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -91.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.231768 (E_RNA) where: Base-Base interactions energy: -62.994 where: short stacking energy: -21.302 Base-Backbone interact. energy: -0.303 local terms energy: -27.935557 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -4.557 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -105.451489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.451489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.522797 (E_RNA) where: Base-Base interactions energy: -68.986 where: short stacking energy: -20.976 Base-Backbone interact. energy: -0.053 local terms energy: -36.484145 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -102.839379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.839379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.880559 (E_RNA) where: Base-Base interactions energy: -67.706 where: short stacking energy: -29.121 Base-Backbone interact. energy: -0.859 local terms energy: -34.315275 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -104.514579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.514579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.535050 (E_RNA) where: Base-Base interactions energy: -68.826 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.527 local terms energy: -35.181533 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -97.513976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.513976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.525372 (E_RNA) where: Base-Base interactions energy: -64.684 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.334 local terms energy: -32.507692 where: bonds (distance) C4'-P energy: -6.999 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -3.200 tors. eta vs tors. theta energy: -6.714 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -100.786307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.786307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889884 (E_RNA) where: Base-Base interactions energy: -69.729 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.742 local terms energy: -30.419339 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -3.705 flat angles C4'-P-C4' energy: -2.904 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -94.661459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.661459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.680433 (E_RNA) where: Base-Base interactions energy: -62.951 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.001 local terms energy: -31.728878 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -92.102449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.102449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.181690 (E_RNA) where: Base-Base interactions energy: -61.800 where: short stacking energy: -25.019 Base-Backbone interact. energy: -0.042 local terms energy: -30.339387 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -5.833 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -6.332 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: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -86.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.827423 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -21.936 Base-Backbone interact. energy: -0.015 local terms energy: -27.465718 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -7.036 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -107.699920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.699920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746256 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.222 local terms energy: -36.462185 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -108.688365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.688365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.688365 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -28.452 Base-Backbone interact. energy: -0.676 local terms energy: -38.533267 where: bonds (distance) C4'-P energy: -7.059 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -105.933439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.933439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.991805 (E_RNA) where: Base-Base interactions energy: -69.163 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.285 local terms energy: -36.544262 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -7.763 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: 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -105.988470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.988470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.988470 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -28.914 Base-Backbone interact. energy: -1.579 local terms energy: -36.248563 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: -0.000 (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: 14 Temperature: 1.200000 Total energy: -100.071239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.071239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.126647 (E_RNA) where: Base-Base interactions energy: -69.282 where: short stacking energy: -27.179 Base-Backbone interact. energy: 0.039 local terms energy: -30.883422 where: bonds (distance) C4'-P energy: -4.175 bonds (distance) P-C4' energy: -6.179 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -98.644425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.644425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.951248 (E_RNA) where: Base-Base interactions energy: -63.330 where: short stacking energy: -23.126 Base-Backbone interact. energy: -1.636 local terms energy: -33.984865 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -8.317 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: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -90.384551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.384551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.414939 (E_RNA) where: Base-Base interactions energy: -62.456 where: short stacking energy: -23.487 Base-Backbone interact. energy: -0.351 local terms energy: -27.608806 where: bonds (distance) C4'-P energy: -4.906 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -95.057263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.057263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.057263 (E_RNA) where: Base-Base interactions energy: -61.208 where: short stacking energy: -24.081 Base-Backbone interact. energy: -0.010 local terms energy: -33.838448 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 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: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -106.866886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.866886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.866886 (E_RNA) where: Base-Base interactions energy: -69.826 where: short stacking energy: -29.496 Base-Backbone interact. energy: -0.925 local terms energy: -36.115937 where: bonds (distance) C4'-P energy: -7.344 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -6.288 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -8.973 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -105.378370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.378370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.378370 (E_RNA) where: Base-Base interactions energy: -69.031 where: short stacking energy: -27.800 Base-Backbone interact. energy: -1.174 local terms energy: -35.173943 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.710 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -109.242806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.242806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.305637 (E_RNA) where: Base-Base interactions energy: -71.135 where: short stacking energy: -30.429 Base-Backbone interact. energy: -0.003 local terms energy: -38.167400 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.250969 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.121 local terms energy: -35.041933 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -5.489 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -94.477534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.477534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.515051 (E_RNA) where: Base-Base interactions energy: -65.927 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.951 local terms energy: -27.636395 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -2.643 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -81.618616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.846653 (E_RNA) where: Base-Base interactions energy: -53.969 where: short stacking energy: -20.947 Base-Backbone interact. energy: 2.189 local terms energy: -30.066473 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -3.899 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -92.817144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.817144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.908427 (E_RNA) where: Base-Base interactions energy: -68.123 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.014 local terms energy: -24.770750 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -4.188 flat angles C4'-P-C4' energy: -4.621 flat angles P-C4'-P energy: -1.606 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -91.909849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.909849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.912242 (E_RNA) where: Base-Base interactions energy: -60.287 where: short stacking energy: -23.139 Base-Backbone interact. energy: -0.001 local terms energy: -31.623712 where: bonds (distance) C4'-P energy: -6.709 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -7.293 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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -105.770445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.770445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.775808 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -30.362 Base-Backbone interact. energy: -1.215 local terms energy: -37.427474 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -107.677365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.677365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.718455 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.339 local terms energy: -37.154789 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -106.188959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.188959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.188959 (E_RNA) where: Base-Base interactions energy: -72.696 where: short stacking energy: -27.671 Base-Backbone interact. energy: -0.001 local terms energy: -33.492137 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -98.444974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.444974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.444974 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -26.286 Base-Backbone interact. energy: -0.008 local terms energy: -33.001475 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.100000 Total energy: -105.298624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.377036 (E_RNA) where: Base-Base interactions energy: -70.083 where: short stacking energy: -30.762 Base-Backbone interact. energy: -1.582 local terms energy: -33.712389 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -96.231123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.231123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.312943 (E_RNA) where: Base-Base interactions energy: -60.888 where: short stacking energy: -22.897 Base-Backbone interact. energy: -0.121 local terms energy: -35.304310 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -103.008219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.008219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109054 (E_RNA) where: Base-Base interactions energy: -70.828 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.795 local terms energy: -31.485460 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.791 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -95.163970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.163970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.169633 (E_RNA) where: Base-Base interactions energy: -63.880 where: short stacking energy: -24.092 Base-Backbone interact. energy: -0.009 local terms energy: -31.280857 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -2.413 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -86.107569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.107569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.250054 (E_RNA) where: Base-Base interactions energy: -56.368 where: short stacking energy: -22.500 Base-Backbone interact. energy: 0.550 local terms energy: -30.431825 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -4.522 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -93.406744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.406744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.409820 (E_RNA) where: Base-Base interactions energy: -63.785 where: short stacking energy: -27.713 Base-Backbone interact. energy: -0.000 local terms energy: -29.624101 where: bonds (distance) C4'-P energy: -4.074 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -3.791 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -111.579211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.579211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.579211 (E_RNA) where: Base-Base interactions energy: -74.429 where: short stacking energy: -32.205 Base-Backbone interact. energy: -1.014 local terms energy: -36.136853 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -7.956 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -108.752821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.752821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.875934 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.374 local terms energy: -36.452935 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -6.109 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -103.618822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.618822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622179 (E_RNA) where: Base-Base interactions energy: -68.523 where: short stacking energy: -28.567 Base-Backbone interact. energy: -0.956 local terms energy: -34.143299 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.792 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -104.692915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.692915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.728651 (E_RNA) where: Base-Base interactions energy: -70.466 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.250 local terms energy: -34.012555 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -7.127 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -100.855604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.855604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.927887 (E_RNA) where: Base-Base interactions energy: -63.815 where: short stacking energy: -25.375 Base-Backbone interact. energy: -0.069 local terms energy: -37.044426 where: bonds (distance) C4'-P energy: -8.073 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -96.003412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.003412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.014025 (E_RNA) where: Base-Base interactions energy: -61.145 where: short stacking energy: -24.304 Base-Backbone interact. energy: -0.001 local terms energy: -34.868863 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -1.493 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -95.924442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.924442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.946276 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -23.922 Base-Backbone interact. energy: -0.385 local terms energy: -31.144375 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -3.572 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -85.240519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.240519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.754605 (E_RNA) where: Base-Base interactions energy: -58.100 where: short stacking energy: -26.979 Base-Backbone interact. energy: -0.792 local terms energy: -27.862269 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -4.351 flat angles C4'-P-C4' energy: -3.654 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -97.493015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.493015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.493015 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -27.794 Base-Backbone interact. energy: -0.010 local terms energy: -28.943336 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -5.292 flat angles P-C4'-P energy: -4.754 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -92.526699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.526699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.535401 (E_RNA) where: Base-Base interactions energy: -57.464 where: short stacking energy: -19.623 Base-Backbone interact. energy: -1.332 local terms energy: -33.739889 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -6.467 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: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -104.185372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.185372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.200629 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.000 local terms energy: -34.127334 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.889 flat angles P-C4'-P energy: -3.169 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -110.190770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.190770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.281521 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -30.752 Base-Backbone interact. energy: -0.489 local terms energy: -38.518116 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -103.643427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.643427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.667908 (E_RNA) where: Base-Base interactions energy: -70.838 where: short stacking energy: -26.014 Base-Backbone interact. energy: -0.002 local terms energy: -32.827365 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -103.820149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.820149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.831198 (E_RNA) where: Base-Base interactions energy: -66.929 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.059 local terms energy: -36.843513 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -100.478577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.478577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.530940 (E_RNA) where: Base-Base interactions energy: -65.584 where: short stacking energy: -26.473 Base-Backbone interact. energy: -0.128 local terms energy: -34.818169 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -6.818 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -95.575599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.575599 (E_RNA) where: Base-Base interactions energy: -60.681 where: short stacking energy: -23.353 Base-Backbone interact. energy: -0.274 local terms energy: -34.620318 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -4.956 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -82.491826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.491826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.715143 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -17.934 Base-Backbone interact. energy: -0.004 local terms energy: -27.149539 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -3.458 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -100.026217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.026217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.040063 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -25.488 Base-Backbone interact. energy: 1.023 local terms energy: -34.574414 where: bonds (distance) C4'-P energy: -5.844 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -6.427 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -95.958129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.958129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.003702 (E_RNA) where: Base-Base interactions energy: -67.958 where: short stacking energy: -28.237 Base-Backbone interact. energy: -1.282 local terms energy: -26.763902 where: bonds (distance) C4'-P energy: -3.833 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -2.683 tors. eta vs tors. theta energy: -7.293 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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -95.502953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.502953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.547946 (E_RNA) where: Base-Base interactions energy: -60.453 where: short stacking energy: -21.588 Base-Backbone interact. energy: -0.552 local terms energy: -34.542879 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -7.222 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -8.028 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -105.940117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.940117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.034550 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -26.228 Base-Backbone interact. energy: -0.707 local terms energy: -37.806657 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.783 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -108.386189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.406253 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -28.753 Base-Backbone interact. energy: -0.297 local terms energy: -37.507932 where: bonds (distance) C4'-P energy: -4.905 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -9.066 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -101.757637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.757637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.757637 (E_RNA) where: Base-Base interactions energy: -68.777 where: short stacking energy: -27.995 Base-Backbone interact. energy: -0.040 local terms energy: -32.939962 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.188 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -110.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.689612 (E_RNA) where: Base-Base interactions energy: -70.808 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.816 local terms energy: -39.066251 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -100.364034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.364034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.443601 (E_RNA) where: Base-Base interactions energy: -67.224 where: short stacking energy: -27.426 Base-Backbone interact. energy: -1.505 local terms energy: -31.714555 where: bonds (distance) C4'-P energy: -4.359 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -99.542892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.542892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551265 (E_RNA) where: Base-Base interactions energy: -66.504 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.568 local terms energy: -32.480059 where: bonds (distance) C4'-P energy: -5.970 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.645 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -8.842 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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -94.041448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.041448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.107726 (E_RNA) where: Base-Base interactions energy: -59.568 where: short stacking energy: -22.175 Base-Backbone interact. energy: -1.014 local terms energy: -33.525509 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -3.438 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -92.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.806909 (E_RNA) where: Base-Base interactions energy: -64.440 where: short stacking energy: -24.565 Base-Backbone interact. energy: -0.060 local terms energy: -28.306434 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -3.600 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -4.448 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -98.561530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.561530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.566490 (E_RNA) where: Base-Base interactions energy: -62.117 where: short stacking energy: -26.409 Base-Backbone interact. energy: -0.436 local terms energy: -36.013805 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -95.177990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.177990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.223193 (E_RNA) where: Base-Base interactions energy: -65.514 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.048 local terms energy: -29.661437 where: bonds (distance) C4'-P energy: -3.299 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -4.618 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -106.853809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.853809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853809 (E_RNA) where: Base-Base interactions energy: -70.955 where: short stacking energy: -29.894 Base-Backbone interact. energy: -1.484 local terms energy: -34.414944 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -6.512 flat angles C4'-P-C4' energy: -6.237 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: -0.000 (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: 20 Temperature: 0.950000 Total energy: -103.298662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.298662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.298662 (E_RNA) where: Base-Base interactions energy: -68.049 where: short stacking energy: -32.187 Base-Backbone interact. energy: -0.838 local terms energy: -34.411648 where: bonds (distance) C4'-P energy: -4.469 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -101.609080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.609080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.617291 (E_RNA) where: Base-Base interactions energy: -68.807 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.316 local terms energy: -32.494575 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -8.014 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -107.185921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.185921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.185921 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.911 local terms energy: -34.805206 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: -0.000 (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: 20 Temperature: 1.100000 Total energy: -104.888158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.888158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.933755 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -29.914 Base-Backbone interact. energy: -2.127 local terms energy: -35.356534 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.012 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -97.716284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.716284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.856630 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -25.933 Base-Backbone interact. energy: -1.849 local terms energy: -33.471820 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -3.882 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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -99.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.381842 (E_RNA) where: Base-Base interactions energy: -66.156 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.457 local terms energy: -32.769458 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -4.558 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -93.467966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.467966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.467966 (E_RNA) where: Base-Base interactions energy: -65.628 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.521 local terms energy: -27.319171 where: bonds (distance) C4'-P energy: -5.186 bonds (distance) P-C4' energy: -4.615 flat angles C4'-P-C4' energy: -7.365 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: -0.000 (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: 20 Temperature: 1.300000 Total energy: -93.212313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.212313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.225894 (E_RNA) where: Base-Base interactions energy: -60.204 where: short stacking energy: -21.777 Base-Backbone interact. energy: -0.296 local terms energy: -32.725941 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -79.753862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.753862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.756220 (E_RNA) where: Base-Base interactions energy: -53.114 where: short stacking energy: -22.770 Base-Backbone interact. energy: -0.152 local terms energy: -26.490136 where: bonds (distance) C4'-P energy: -5.345 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -3.166 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -3.775 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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -109.457941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.457941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.457941 (E_RNA) where: Base-Base interactions energy: -75.388 where: short stacking energy: -31.295 Base-Backbone interact. energy: -1.753 local terms energy: -32.317036 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: -0.000 (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: 21 Temperature: 0.950000 Total energy: -103.738089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.738089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.765434 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -26.861 Base-Backbone interact. energy: 0.328 local terms energy: -37.985063 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.950 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -8.180 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: 21 Temperature: 1.000000 Total energy: -106.055222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.055222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.108917 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -29.594 Base-Backbone interact. energy: -0.036 local terms energy: -33.001052 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.848 flat angles C4'-P-C4' energy: -7.094 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -6.620 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: 21 Temperature: 1.050000 Total energy: -105.804814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.819925 (E_RNA) where: Base-Base interactions energy: -69.871 where: short stacking energy: -28.270 Base-Backbone interact. energy: -0.001 local terms energy: -35.948101 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -99.972084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.972084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.210708 (E_RNA) where: Base-Base interactions energy: -65.263 where: short stacking energy: -26.630 Base-Backbone interact. energy: -1.434 local terms energy: -33.513896 where: bonds (distance) C4'-P energy: -5.879 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -4.922 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -102.054115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.054115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.123407 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.881 local terms energy: -31.203941 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -4.993 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: 21 Temperature: 1.200000 Total energy: -89.753416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.753416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.298625 (E_RNA) where: Base-Base interactions energy: -58.154 where: short stacking energy: -25.701 Base-Backbone interact. energy: -1.315 local terms energy: -30.830076 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -4.829 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -94.725463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.725463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.748695 (E_RNA) where: Base-Base interactions energy: -67.604 where: short stacking energy: -22.972 Base-Backbone interact. energy: -0.052 local terms energy: -27.092436 where: bonds (distance) C4'-P energy: -3.514 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -3.710 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -90.781874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.781874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.893174 (E_RNA) where: Base-Base interactions energy: -57.377 where: short stacking energy: -19.280 Base-Backbone interact. energy: -0.256 local terms energy: -33.260540 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -5.315 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -88.970244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.970244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045775 (E_RNA) where: Base-Base interactions energy: -54.423 where: short stacking energy: -19.482 Base-Backbone interact. energy: -0.122 local terms energy: -34.500895 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -108.055396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.055396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.061530 (E_RNA) where: Base-Base interactions energy: -73.717 where: short stacking energy: -30.876 Base-Backbone interact. energy: -1.198 local terms energy: -33.146203 where: bonds (distance) C4'-P energy: -4.065 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -105.932578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.932578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.979321 (E_RNA) where: Base-Base interactions energy: -71.334 where: short stacking energy: -29.117 Base-Backbone interact. energy: -0.000 local terms energy: -34.645113 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: -7.204 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -102.744502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.744502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.744502 (E_RNA) where: Base-Base interactions energy: -65.871 where: short stacking energy: -26.840 Base-Backbone interact. energy: -0.002 local terms energy: -36.871461 where: bonds (distance) C4'-P energy: -4.715 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -102.357547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.357547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.357547 (E_RNA) where: Base-Base interactions energy: -65.849 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.030 local terms energy: -36.478583 where: bonds (distance) C4'-P energy: -6.234 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -7.300 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -102.589818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.589818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.593989 (E_RNA) where: Base-Base interactions energy: -66.665 where: short stacking energy: -30.015 Base-Backbone interact. energy: -0.011 local terms energy: -35.918113 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -8.278 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -6.644 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -95.140066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.140066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.140066 (E_RNA) where: Base-Base interactions energy: -68.543 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.468 local terms energy: -26.128556 where: bonds (distance) C4'-P energy: -4.454 bonds (distance) P-C4' energy: -6.967 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -98.006751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.012515 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -26.367 Base-Backbone interact. energy: -0.262 local terms energy: -30.219772 where: bonds (distance) C4'-P energy: -3.809 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -6.298 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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -97.278512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.278512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.278512 (E_RNA) where: Base-Base interactions energy: -71.604 where: short stacking energy: -27.944 Base-Backbone interact. energy: -0.053 local terms energy: -25.621348 where: bonds (distance) C4'-P energy: -3.713 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -4.548 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.300000 Total energy: -94.787397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.787397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.787397 (E_RNA) where: Base-Base interactions energy: -72.481 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.000 local terms energy: -22.305809 where: bonds (distance) C4'-P energy: -3.134 bonds (distance) P-C4' energy: -4.952 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -0.073 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.350000 Total energy: -93.726612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.726612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.876466 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.000 local terms energy: -27.117491 where: bonds (distance) C4'-P energy: -5.597 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -4.339 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -110.296242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296242 (E_RNA) where: Base-Base interactions energy: -71.583 where: short stacking energy: -28.702 Base-Backbone interact. energy: -0.305 local terms energy: -38.407940 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -107.785264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785264 (E_RNA) where: Base-Base interactions energy: -71.698 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.300 local terms energy: -35.786455 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -102.775103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.775103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.110726 (E_RNA) where: Base-Base interactions energy: -64.996 where: short stacking energy: -26.232 Base-Backbone interact. energy: -1.356 local terms energy: -36.758087 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -5.544 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -103.530396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.530396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.551352 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -26.835 Base-Backbone interact. energy: -1.244 local terms energy: -32.419386 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -5.928 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -98.884534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.884534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.911191 (E_RNA) where: Base-Base interactions energy: -64.810 where: short stacking energy: -28.178 Base-Backbone interact. energy: 0.124 local terms energy: -34.225642 where: bonds (distance) C4'-P energy: -5.739 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -97.481125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.481125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.516001 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -26.712 Base-Backbone interact. energy: -0.422 local terms energy: -29.306715 where: bonds (distance) C4'-P energy: -3.258 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -2.839 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -7.191 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -96.280700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.280700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.420777 (E_RNA) where: Base-Base interactions energy: -64.022 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.038 local terms energy: -32.360181 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.721 flat angles C4'-P-C4' energy: -8.463 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -96.789513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.789513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.807069 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.001 local terms energy: -31.063464 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -6.672 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -90.284653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.284653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.284653 (E_RNA) where: Base-Base interactions energy: -59.386 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.648 local terms energy: -30.249873 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -3.409 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -93.619996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.619996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.684279 (E_RNA) where: Base-Base interactions energy: -62.389 where: short stacking energy: -25.852 Base-Backbone interact. energy: -0.461 local terms energy: -30.834110 where: bonds (distance) C4'-P energy: -3.821 bonds (distance) P-C4' energy: -7.061 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -107.107747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.107747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.230849 (E_RNA) where: Base-Base interactions energy: -65.023 where: short stacking energy: -27.221 Base-Backbone interact. energy: -2.065 local terms energy: -40.142683 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -102.509927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.509927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.581295 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -28.895 Base-Backbone interact. energy: -1.725 local terms energy: -29.340026 where: bonds (distance) C4'-P energy: -4.488 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -112.124340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.124340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.124340 (E_RNA) where: Base-Base interactions energy: -73.755 where: short stacking energy: -31.134 Base-Backbone interact. energy: -1.663 local terms energy: -36.706088 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -106.183711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.183711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.183711 (E_RNA) where: Base-Base interactions energy: -69.224 where: short stacking energy: -22.969 Base-Backbone interact. energy: -0.053 local terms energy: -36.905865 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -104.143352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.143352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.176715 (E_RNA) where: Base-Base interactions energy: -67.064 where: short stacking energy: -29.395 Base-Backbone interact. energy: -0.372 local terms energy: -36.740279 where: bonds (distance) C4'-P energy: -6.351 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -97.296093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.296093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.296093 (E_RNA) where: Base-Base interactions energy: -63.967 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.230 local terms energy: -33.098775 where: bonds (distance) C4'-P energy: -6.359 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.200000 Total energy: -98.137833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.137833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.283716 (E_RNA) where: Base-Base interactions energy: -65.037 where: short stacking energy: -22.993 Base-Backbone interact. energy: -0.109 local terms energy: -33.137439 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -88.965659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.965659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.321953 (E_RNA) where: Base-Base interactions energy: -55.090 where: short stacking energy: -22.736 Base-Backbone interact. energy: -0.491 local terms energy: -33.740799 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.387 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -94.632691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.632691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.632691 (E_RNA) where: Base-Base interactions energy: -63.742 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.003 local terms energy: -30.887106 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -2.214 tors. eta vs tors. theta energy: -6.491 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -100.049215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.049215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.218713 (E_RNA) where: Base-Base interactions energy: -69.070 where: short stacking energy: -28.276 Base-Backbone interact. energy: -1.225 local terms energy: -29.923314 where: bonds (distance) C4'-P energy: -5.397 bonds (distance) P-C4' energy: -5.030 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -6.857 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: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -108.169392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.169392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.169392 (E_RNA) where: Base-Base interactions energy: -69.063 where: short stacking energy: -28.362 Base-Backbone interact. energy: -0.306 local terms energy: -38.800307 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 0.950000 Total energy: -105.595576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.595576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728142 (E_RNA) where: Base-Base interactions energy: -68.366 where: short stacking energy: -27.246 Base-Backbone interact. energy: -1.183 local terms energy: -36.179194 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -6.568 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: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -104.128306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.128306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248855 (E_RNA) where: Base-Base interactions energy: -67.684 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.900 local terms energy: -35.664257 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -2.150 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -106.141785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.141785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.141785 (E_RNA) where: Base-Base interactions energy: -70.681 where: short stacking energy: -27.724 Base-Backbone interact. energy: -1.198 local terms energy: -34.262473 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -97.464629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.464629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.597252 (E_RNA) where: Base-Base interactions energy: -63.948 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.028 local terms energy: -33.621913 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -4.329 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -97.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.842137 (E_RNA) where: Base-Base interactions energy: -64.435 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.572 local terms energy: -32.834916 where: bonds (distance) C4'-P energy: -5.700 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -97.021823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.127339 (E_RNA) where: Base-Base interactions energy: -61.636 where: short stacking energy: -22.732 Base-Backbone interact. energy: -0.052 local terms energy: -35.439706 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.348 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -6.518 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -94.651322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.651322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.719181 (E_RNA) where: Base-Base interactions energy: -65.556 where: short stacking energy: -24.231 Base-Backbone interact. energy: -0.150 local terms energy: -29.012418 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -4.370 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -99.116738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.116738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.116738 (E_RNA) where: Base-Base interactions energy: -63.802 where: short stacking energy: -24.014 Base-Backbone interact. energy: -0.376 local terms energy: -34.939135 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -91.166280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.166280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.200988 (E_RNA) where: Base-Base interactions energy: -61.846 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.502 local terms energy: -28.852699 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -5.763 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -3.501 tors. eta vs tors. theta energy: -5.454 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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -107.950126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.950126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.972286 (E_RNA) where: Base-Base interactions energy: -73.557 where: short stacking energy: -28.860 Base-Backbone interact. energy: -0.382 local terms energy: -34.033660 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.760 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -8.514 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -110.743127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.743127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.799711 (E_RNA) where: Base-Base interactions energy: -71.312 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.982 local terms energy: -38.505138 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -7.541 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -103.320039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.320039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.320039 (E_RNA) where: Base-Base interactions energy: -68.111 where: short stacking energy: -28.284 Base-Backbone interact. energy: -0.519 local terms energy: -34.689897 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -103.216507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.216507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.216507 (E_RNA) where: Base-Base interactions energy: -67.813 where: short stacking energy: -27.407 Base-Backbone interact. energy: -1.826 local terms energy: -33.577598 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -6.747 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.100000 Total energy: -101.011149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.011149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.154469 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -26.432 Base-Backbone interact. energy: -2.062 local terms energy: -35.933324 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -5.770 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -97.733819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.733819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.740746 (E_RNA) where: Base-Base interactions energy: -70.034 where: short stacking energy: -29.069 Base-Backbone interact. energy: -0.442 local terms energy: -27.264756 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -4.411 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -1.261 tors. eta vs tors. theta energy: -7.533 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -92.456541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.456541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.493331 (E_RNA) where: Base-Base interactions energy: -64.726 where: short stacking energy: -20.715 Base-Backbone interact. energy: -0.094 local terms energy: -27.673463 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -3.946 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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -98.411918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.411918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.547634 (E_RNA) where: Base-Base interactions energy: -66.516 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.827 local terms energy: -31.204904 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.244 flat angles C4'-P-C4' energy: -6.000 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -90.437204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.437204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.470836 (E_RNA) where: Base-Base interactions energy: -60.432 where: short stacking energy: -20.299 Base-Backbone interact. energy: -0.183 local terms energy: -29.855447 where: bonds (distance) C4'-P energy: -3.900 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.692 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -85.841036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.841036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.841036 (E_RNA) where: Base-Base interactions energy: -57.024 where: short stacking energy: -19.150 Base-Backbone interact. energy: -0.126 local terms energy: -28.691242 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.038 flat angles P-C4'-P energy: -3.493 tors. eta vs tors. theta energy: -3.584 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: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -106.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.903064 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.127 local terms energy: -35.347754 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -9.661 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -108.197573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.197573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245898 (E_RNA) where: Base-Base interactions energy: -70.964 where: short stacking energy: -31.477 Base-Backbone interact. energy: -0.680 local terms energy: -36.601464 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -4.923 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -103.687359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.687359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.687359 (E_RNA) where: Base-Base interactions energy: -68.521 where: short stacking energy: -28.039 Base-Backbone interact. energy: -0.644 local terms energy: -34.522390 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.384 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.050000 Total energy: -102.048289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.048289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.048289 (E_RNA) where: Base-Base interactions energy: -67.412 where: short stacking energy: -25.686 Base-Backbone interact. energy: -1.148 local terms energy: -33.487990 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.968 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -102.108724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.108724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.533295 (E_RNA) where: Base-Base interactions energy: -62.879 where: short stacking energy: -26.293 Base-Backbone interact. energy: -0.467 local terms energy: -39.187731 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.704 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -97.455426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.455426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.718705 (E_RNA) where: Base-Base interactions energy: -66.438 where: short stacking energy: -22.733 Base-Backbone interact. energy: -0.070 local terms energy: -31.211145 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -1.218 tors. eta vs tors. theta energy: -7.961 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -97.009766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.009766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.165143 (E_RNA) where: Base-Base interactions energy: -64.590 where: short stacking energy: -26.948 Base-Backbone interact. energy: -0.009 local terms energy: -32.565984 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -8.411 flat angles P-C4'-P energy: -2.808 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -86.869529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.869529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.000990 (E_RNA) where: Base-Base interactions energy: -59.298 where: short stacking energy: -22.340 Base-Backbone interact. energy: -0.017 local terms energy: -27.685995 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.909 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -3.356 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: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -91.468412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.477435 (E_RNA) where: Base-Base interactions energy: -65.438 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.001 local terms energy: -26.038209 where: bonds (distance) C4'-P energy: -4.959 bonds (distance) P-C4' energy: -6.097 flat angles C4'-P-C4' energy: -5.930 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -4.716 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -92.657053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.657053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.657053 (E_RNA) where: Base-Base interactions energy: -64.069 where: short stacking energy: -22.818 Base-Backbone interact. energy: 1.663 local terms energy: -30.250786 where: bonds (distance) C4'-P energy: -4.081 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -107.846845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.846845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.882834 (E_RNA) where: Base-Base interactions energy: -68.946 where: short stacking energy: -28.052 Base-Backbone interact. energy: -1.333 local terms energy: -37.603962 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -7.844 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -108.856672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.856672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.856672 (E_RNA) where: Base-Base interactions energy: -69.503 where: short stacking energy: -29.054 Base-Backbone interact. energy: -0.045 local terms energy: -39.309128 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -107.902156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.902156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.909889 (E_RNA) where: Base-Base interactions energy: -74.817 where: short stacking energy: -29.389 Base-Backbone interact. energy: -0.000 local terms energy: -33.092323 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -7.644 flat angles C4'-P-C4' energy: -3.719 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -8.973 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -108.546599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.546599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.598031 (E_RNA) where: Base-Base interactions energy: -72.787 where: short stacking energy: -28.825 Base-Backbone interact. energy: -0.294 local terms energy: -35.516427 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -8.522 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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -99.029476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.029476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.029476 (E_RNA) where: Base-Base interactions energy: -65.029 where: short stacking energy: -24.788 Base-Backbone interact. energy: -0.804 local terms energy: -33.195914 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -3.754 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -102.799746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.799746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.015896 (E_RNA) where: Base-Base interactions energy: -67.014 where: short stacking energy: -27.195 Base-Backbone interact. energy: -0.000 local terms energy: -36.001361 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -2.813 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -98.482440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482440 (E_RNA) where: Base-Base interactions energy: -63.877 where: short stacking energy: -24.867 Base-Backbone interact. energy: -0.082 local terms energy: -34.524074 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -98.190353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.190353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.276328 (E_RNA) where: Base-Base interactions energy: -68.059 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.032 local terms energy: -30.185388 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -5.566 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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.661310 (E_RNA) where: Base-Base interactions energy: -65.489 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.162 local terms energy: -29.009864 where: bonds (distance) C4'-P energy: -2.769 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.909 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -7.103 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -91.499215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.499215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.995786 (E_RNA) where: Base-Base interactions energy: -59.448 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.580 local terms energy: -31.968172 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -1.525 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.497 (S_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: 29 Temperature: 0.900000 Total energy: -108.074531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.074531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.074531 (E_RNA) where: Base-Base interactions energy: -71.309 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.926 local terms energy: -35.839251 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -108.235993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.235993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.334525 (E_RNA) where: Base-Base interactions energy: -71.518 where: short stacking energy: -30.592 Base-Backbone interact. energy: -0.078 local terms energy: -36.738548 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -104.467274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.467274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.534076 (E_RNA) where: Base-Base interactions energy: -70.452 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.955 local terms energy: -33.126685 where: bonds (distance) C4'-P energy: -4.922 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -103.820836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.820836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.846060 (E_RNA) where: Base-Base interactions energy: -67.661 where: short stacking energy: -28.720 Base-Backbone interact. energy: -1.783 local terms energy: -34.402536 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -98.330998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.330998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.330998 (E_RNA) where: Base-Base interactions energy: -68.679 where: short stacking energy: -24.690 Base-Backbone interact. energy: -0.101 local terms energy: -29.551017 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -4.223 flat angles P-C4'-P energy: -3.096 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -101.814675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.814675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.851905 (E_RNA) where: Base-Base interactions energy: -67.398 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.203 local terms energy: -34.250719 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -91.888257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.888257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.888257 (E_RNA) where: Base-Base interactions energy: -65.346 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.006 local terms energy: -26.535922 where: bonds (distance) C4'-P energy: -5.064 bonds (distance) P-C4' energy: -5.290 flat angles C4'-P-C4' energy: -4.931 flat angles P-C4'-P energy: -2.820 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.508238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.508238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.586738 (E_RNA) where: Base-Base interactions energy: -59.721 where: short stacking energy: -21.317 Base-Backbone interact. energy: -1.547 local terms energy: -34.318189 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -4.571 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -6.894 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -86.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.768014 (E_RNA) where: Base-Base interactions energy: -57.935 where: short stacking energy: -22.834 Base-Backbone interact. energy: -1.591 local terms energy: -27.241742 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -1.845 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -97.099348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.099348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.194642 (E_RNA) where: Base-Base interactions energy: -64.082 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.343 local terms energy: -32.769716 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.072 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -110.973307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.973307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.019887 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -29.943 Base-Backbone interact. energy: -1.112 local terms energy: -37.870472 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -9.822 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -105.434396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.434396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.435879 (E_RNA) where: Base-Base interactions energy: -71.923 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.004 local terms energy: -33.509147 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -106.545970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.545970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.624619 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -28.323 Base-Backbone interact. energy: -2.141 local terms energy: -36.682937 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -6.355 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -102.324050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.324050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.404376 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -31.005 Base-Backbone interact. energy: -1.118 local terms energy: -34.709094 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -103.871589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.871589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.871589 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -27.972 Base-Backbone interact. energy: -0.109 local terms energy: -35.392846 where: bonds (distance) C4'-P energy: -4.773 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -103.239622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.239622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.239622 (E_RNA) where: Base-Base interactions energy: -65.702 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.455 local terms energy: -37.082864 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -6.945 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -97.258056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.258056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.270908 (E_RNA) where: Base-Base interactions energy: -66.947 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.032 local terms energy: -30.291329 where: bonds (distance) C4'-P energy: -5.287 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -2.795 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -95.871584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.871584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.871584 (E_RNA) where: Base-Base interactions energy: -61.271 where: short stacking energy: -21.662 Base-Backbone interact. energy: -0.580 local terms energy: -34.020912 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.107 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -94.555945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.555945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.585179 (E_RNA) where: Base-Base interactions energy: -64.359 where: short stacking energy: -26.556 Base-Backbone interact. energy: -0.001 local terms energy: -30.224918 where: bonds (distance) C4'-P energy: -3.414 bonds (distance) P-C4' energy: -6.966 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -7.288 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -97.898898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.898898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.919224 (E_RNA) where: Base-Base interactions energy: -65.384 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.267 local terms energy: -32.268693 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -7.229 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -107.154802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.154802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206791 (E_RNA) where: Base-Base interactions energy: -72.138 where: short stacking energy: -29.115 Base-Backbone interact. energy: -0.348 local terms energy: -34.720285 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -102.705129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.705129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.724142 (E_RNA) where: Base-Base interactions energy: -63.605 where: short stacking energy: -26.817 Base-Backbone interact. energy: -1.333 local terms energy: -37.785758 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -110.549770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.549770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.603038 (E_RNA) where: Base-Base interactions energy: -73.598 where: short stacking energy: -29.017 Base-Backbone interact. energy: -0.588 local terms energy: -36.417267 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -103.647561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.647561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.681378 (E_RNA) where: Base-Base interactions energy: -68.170 where: short stacking energy: -27.418 Base-Backbone interact. energy: -0.561 local terms energy: -34.950671 where: bonds (distance) C4'-P energy: -6.529 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -7.442 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -105.343382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.343382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.386028 (E_RNA) where: Base-Base interactions energy: -69.222 where: short stacking energy: -27.532 Base-Backbone interact. energy: -1.574 local terms energy: -34.589570 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.248 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -8.187 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -100.264816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.264816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.299269 (E_RNA) where: Base-Base interactions energy: -64.978 where: short stacking energy: -26.061 Base-Backbone interact. energy: -0.002 local terms energy: -35.319610 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -8.780 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -7.663 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -96.848792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.848792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.848792 (E_RNA) where: Base-Base interactions energy: -63.267 where: short stacking energy: -22.771 Base-Backbone interact. energy: -0.001 local terms energy: -33.580990 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -3.817 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -99.489304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.489304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.590004 (E_RNA) where: Base-Base interactions energy: -63.966 where: short stacking energy: -24.880 Base-Backbone interact. energy: -0.001 local terms energy: -35.623165 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -9.090 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -97.235089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.254272 (E_RNA) where: Base-Base interactions energy: -63.182 where: short stacking energy: -26.113 Base-Backbone interact. energy: -0.962 local terms energy: -33.110251 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -6.694 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -86.428491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.428491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469573 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.001 local terms energy: -22.488713 where: bonds (distance) C4'-P energy: -2.757 bonds (distance) P-C4' energy: -5.920 flat angles C4'-P-C4' energy: -5.783 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -105.584325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.584325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.606721 (E_RNA) where: Base-Base interactions energy: -72.621 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.434 local terms energy: -32.552040 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -8.255 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: 32 Temperature: 0.950000 Total energy: -111.272779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.272779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.272779 (E_RNA) where: Base-Base interactions energy: -75.791 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.537 local terms energy: -34.945706 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -101.500194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.500194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.500194 (E_RNA) where: Base-Base interactions energy: -66.403 where: short stacking energy: -24.726 Base-Backbone interact. energy: -0.599 local terms energy: -34.498282 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -5.039 flat angles P-C4'-P energy: -5.119 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -103.852618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.852618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.963010 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -32.224 Base-Backbone interact. energy: -0.506 local terms energy: -32.795362 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -5.085 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -8.184 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: 32 Temperature: 1.100000 Total energy: -103.783557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.783557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.783557 (E_RNA) where: Base-Base interactions energy: -66.223 where: short stacking energy: -23.730 Base-Backbone interact. energy: -1.231 local terms energy: -36.329544 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -102.007711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.007711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.012510 (E_RNA) where: Base-Base interactions energy: -66.661 where: short stacking energy: -25.672 Base-Backbone interact. energy: -0.003 local terms energy: -35.347774 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -6.817 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -96.625546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.625546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.625573 (E_RNA) where: Base-Base interactions energy: -64.871 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.006 local terms energy: -31.748524 where: bonds (distance) C4'-P energy: -5.932 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.913 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -98.682348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.682348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.703877 (E_RNA) where: Base-Base interactions energy: -62.392 where: short stacking energy: -26.787 Base-Backbone interact. energy: -1.339 local terms energy: -34.972830 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.173 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -85.145533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.145533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.341111 (E_RNA) where: Base-Base interactions energy: -59.045 where: short stacking energy: -17.401 Base-Backbone interact. energy: -0.929 local terms energy: -25.366778 where: bonds (distance) C4'-P energy: -4.355 bonds (distance) P-C4' energy: -6.424 flat angles C4'-P-C4' energy: -4.201 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -93.994206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.994206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.018553 (E_RNA) where: Base-Base interactions energy: -61.733 where: short stacking energy: -21.955 Base-Backbone interact. energy: -1.133 local terms energy: -31.153166 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -110.270398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.270398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.303351 (E_RNA) where: Base-Base interactions energy: -72.520 where: short stacking energy: -29.338 Base-Backbone interact. energy: -0.584 local terms energy: -37.199416 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -7.867 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -106.133578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.133578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.187612 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.148 local terms energy: -37.889735 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -5.747 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -107.887888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.889976 (E_RNA) where: Base-Base interactions energy: -69.513 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.687 local terms energy: -37.689290 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -5.751 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -9.697 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -104.273014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.273014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.293788 (E_RNA) where: Base-Base interactions energy: -70.726 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.000 local terms energy: -33.567205 where: bonds (distance) C4'-P energy: -3.262 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -102.232614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.232614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.255769 (E_RNA) where: Base-Base interactions energy: -67.408 where: short stacking energy: -25.819 Base-Backbone interact. energy: -0.095 local terms energy: -34.753055 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.048 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -2.498 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -103.105528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.105528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.147015 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.284 local terms energy: -35.771259 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -7.213 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: 33 Temperature: 1.200000 Total energy: -98.118715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.118715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.123061 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -22.740 Base-Backbone interact. energy: -0.001 local terms energy: -32.288732 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.550 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -4.674 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: 33 Temperature: 1.250000 Total energy: -96.879830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.879830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.921239 (E_RNA) where: Base-Base interactions energy: -62.320 where: short stacking energy: -24.921 Base-Backbone interact. energy: -0.417 local terms energy: -34.184385 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -101.415541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.415541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.456292 (E_RNA) where: Base-Base interactions energy: -67.969 where: short stacking energy: -26.237 Base-Backbone interact. energy: -0.656 local terms energy: -32.830431 where: bonds (distance) C4'-P energy: -7.617 bonds (distance) P-C4' energy: -7.503 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -1.514 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -83.234068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.234068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.234068 (E_RNA) where: Base-Base interactions energy: -59.257 where: short stacking energy: -21.942 Base-Backbone interact. energy: -0.291 local terms energy: -23.687052 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -3.462 flat angles C4'-P-C4' energy: -5.240 flat angles P-C4'-P energy: -3.102 tors. eta vs tors. theta energy: -5.956 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -112.362267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.362267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.362267 (E_RNA) where: Base-Base interactions energy: -73.975 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.895 local terms energy: -37.491832 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -7.107 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -106.555719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.555719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.581189 (E_RNA) where: Base-Base interactions energy: -70.825 where: short stacking energy: -29.852 Base-Backbone interact. energy: -0.206 local terms energy: -35.550312 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -6.973 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -103.364604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.364604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.364604 (E_RNA) where: Base-Base interactions energy: -63.732 where: short stacking energy: -26.583 Base-Backbone interact. energy: -1.071 local terms energy: -38.562091 where: bonds (distance) C4'-P energy: -8.536 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -8.368 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -103.396111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.396111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.448371 (E_RNA) where: Base-Base interactions energy: -68.320 where: short stacking energy: -28.067 Base-Backbone interact. energy: -0.953 local terms energy: -34.175406 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.452 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -103.595676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.595676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.722852 (E_RNA) where: Base-Base interactions energy: -68.742 where: short stacking energy: -27.726 Base-Backbone interact. energy: -1.052 local terms energy: -33.928174 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -4.657 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -8.089 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -100.693071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.693071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.885143 (E_RNA) where: Base-Base interactions energy: -66.803 where: short stacking energy: -28.436 Base-Backbone interact. energy: -0.858 local terms energy: -33.224474 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.479 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -4.997 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -100.150947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.150947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.150947 (E_RNA) where: Base-Base interactions energy: -66.035 where: short stacking energy: -27.203 Base-Backbone interact. energy: -0.532 local terms energy: -33.583984 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -2.900 flat angles P-C4'-P energy: -3.978 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -95.052028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.052028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.183959 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -22.292 Base-Backbone interact. energy: -0.120 local terms energy: -30.099805 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -7.102 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -2.548 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -93.438195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.438195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.557752 (E_RNA) where: Base-Base interactions energy: -62.718 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.000 local terms energy: -30.839835 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -1.842 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -92.719260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.719260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.719260 (E_RNA) where: Base-Base interactions energy: -66.293 where: short stacking energy: -26.924 Base-Backbone interact. energy: -0.042 local terms energy: -26.384134 where: bonds (distance) C4'-P energy: -3.292 bonds (distance) P-C4' energy: -5.382 flat angles C4'-P-C4' energy: -5.559 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -107.406734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.406734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.406734 (E_RNA) where: Base-Base interactions energy: -72.835 where: short stacking energy: -30.810 Base-Backbone interact. energy: -0.001 local terms energy: -34.571106 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 0.950000 Total energy: -107.770499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.770499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823894 (E_RNA) where: Base-Base interactions energy: -71.049 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.983 local terms energy: -35.792306 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -7.332 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -106.091458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.091458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.091458 (E_RNA) where: Base-Base interactions energy: -71.210 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.004 local terms energy: -34.876880 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -6.783 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -99.523564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.523564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.523564 (E_RNA) where: Base-Base interactions energy: -63.752 where: short stacking energy: -24.728 Base-Backbone interact. energy: 0.142 local terms energy: -35.914281 where: bonds (distance) C4'-P energy: -4.915 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -101.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728602 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -25.080 Base-Backbone interact. energy: -0.001 local terms energy: -36.036934 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -98.773506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.773506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.773506 (E_RNA) where: Base-Base interactions energy: -67.999 where: short stacking energy: -25.417 Base-Backbone interact. energy: -1.685 local terms energy: -29.089524 where: bonds (distance) C4'-P energy: -4.570 bonds (distance) P-C4' energy: -5.487 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -99.388377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.388377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.450061 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -21.045 Base-Backbone interact. energy: -0.226 local terms energy: -35.347701 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -92.898451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.898451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.902156 (E_RNA) where: Base-Base interactions energy: -58.635 where: short stacking energy: -22.265 Base-Backbone interact. energy: -0.467 local terms energy: -33.800121 where: bonds (distance) C4'-P energy: -5.771 bonds (distance) P-C4' energy: -6.925 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -87.579935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.579935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.656539 (E_RNA) where: Base-Base interactions energy: -62.084 where: short stacking energy: -24.073 Base-Backbone interact. energy: -0.491 local terms energy: -25.081430 where: bonds (distance) C4'-P energy: -4.641 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: 0.635 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -89.606112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.606112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655881 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.000 local terms energy: -25.174479 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -5.926 flat angles C4'-P-C4' energy: -4.830 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -109.256265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.256265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.274784 (E_RNA) where: Base-Base interactions energy: -73.521 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.661 local terms energy: -35.092763 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -6.081 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -107.770472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.770472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.770472 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -30.468 Base-Backbone interact. energy: -0.019 local terms energy: -40.351883 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.000000 Total energy: -106.696264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.696264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696264 (E_RNA) where: Base-Base interactions energy: -72.020 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.294 local terms energy: -34.382868 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -4.200 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 1.050000 Total energy: -105.663856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.663856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.749289 (E_RNA) where: Base-Base interactions energy: -70.529 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.990 local terms energy: -34.230641 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -5.072 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -100.181474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.181474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231772 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -23.862 Base-Backbone interact. energy: -0.042 local terms energy: -36.708439 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.560 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -105.800053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.800053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.894422 (E_RNA) where: Base-Base interactions energy: -70.781 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.000 local terms energy: -35.112915 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -8.167 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -94.906987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.906987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.082001 (E_RNA) where: Base-Base interactions energy: -64.283 where: short stacking energy: -28.145 Base-Backbone interact. energy: -0.007 local terms energy: -30.791870 where: bonds (distance) C4'-P energy: -6.014 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -98.810215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.810215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.945575 (E_RNA) where: Base-Base interactions energy: -68.155 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.033 local terms energy: -30.757654 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -7.054 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: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -95.672831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.672831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.672831 (E_RNA) where: Base-Base interactions energy: -67.003 where: short stacking energy: -29.722 Base-Backbone interact. energy: -0.004 local terms energy: -28.666238 where: bonds (distance) C4'-P energy: -5.596 bonds (distance) P-C4' energy: -5.730 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: -0.000 (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: 36 Temperature: 1.350000 Total energy: -95.707116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.707116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.827862 (E_RNA) where: Base-Base interactions energy: -60.242 where: short stacking energy: -21.284 Base-Backbone interact. energy: -0.264 local terms energy: -35.321870 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.156 flat angles C4'-P-C4' energy: -6.320 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -104.038065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.038065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066055 (E_RNA) where: Base-Base interactions energy: -71.487 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.000 local terms energy: -32.579361 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -5.994 flat angles P-C4'-P energy: -1.197 tors. eta vs tors. theta energy: -9.375 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -107.150116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.150116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.150116 (E_RNA) where: Base-Base interactions energy: -71.963 where: short stacking energy: -29.071 Base-Backbone interact. energy: -0.142 local terms energy: -35.045271 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -6.952 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.000000 Total energy: -103.571628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.571628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.589635 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.701 local terms energy: -32.974049 where: bonds (distance) C4'-P energy: -4.300 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.390 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -8.084 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -100.113466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.113466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.417828 (E_RNA) where: Base-Base interactions energy: -59.639 where: short stacking energy: -27.573 Base-Backbone interact. energy: -1.337 local terms energy: -39.442168 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -99.781718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.879612 (E_RNA) where: Base-Base interactions energy: -62.450 where: short stacking energy: -26.023 Base-Backbone interact. energy: -0.046 local terms energy: -37.383561 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -96.777620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.777620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.852089 (E_RNA) where: Base-Base interactions energy: -64.035 where: short stacking energy: -20.521 Base-Backbone interact. energy: -0.001 local terms energy: -32.816281 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.649 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -100.921495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.921495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.083345 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -24.363 Base-Backbone interact. energy: -0.908 local terms energy: -33.598040 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -91.455097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.455097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.465187 (E_RNA) where: Base-Base interactions energy: -65.044 where: short stacking energy: -22.500 Base-Backbone interact. energy: -0.020 local terms energy: -26.401171 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -3.610 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -3.916 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -89.254504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.254504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.254504 (E_RNA) where: Base-Base interactions energy: -61.418 where: short stacking energy: -23.248 Base-Backbone interact. energy: -0.886 local terms energy: -26.950806 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -6.616 flat angles C4'-P-C4' energy: -6.337 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -4.303 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: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -90.255501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.255501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.330048 (E_RNA) where: Base-Base interactions energy: -61.043 where: short stacking energy: -21.812 Base-Backbone interact. energy: -0.926 local terms energy: -28.360833 where: bonds (distance) C4'-P energy: -4.027 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -105.183661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.183661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.357274 (E_RNA) where: Base-Base interactions energy: -67.856 where: short stacking energy: -27.502 Base-Backbone interact. energy: -1.842 local terms energy: -35.659490 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.075 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -6.437 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -107.635369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.635369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.688454 (E_RNA) where: Base-Base interactions energy: -70.470 where: short stacking energy: -27.986 Base-Backbone interact. energy: -1.640 local terms energy: -35.578582 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.192 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -104.244583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.244583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.244583 (E_RNA) where: Base-Base interactions energy: -68.512 where: short stacking energy: -29.221 Base-Backbone interact. energy: -1.065 local terms energy: -34.667734 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -107.276488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.276488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.277133 (E_RNA) where: Base-Base interactions energy: -71.574 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.017 local terms energy: -35.685888 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.676 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -103.114998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.114998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.114998 (E_RNA) where: Base-Base interactions energy: -67.746 where: short stacking energy: -26.696 Base-Backbone interact. energy: -1.483 local terms energy: -33.885838 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 1.150000 Total energy: -100.845937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.845937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.845937 (E_RNA) where: Base-Base interactions energy: -64.753 where: short stacking energy: -29.048 Base-Backbone interact. energy: -0.989 local terms energy: -35.103725 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -100.081396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.081396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.134412 (E_RNA) where: Base-Base interactions energy: -68.155 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.010 local terms energy: -31.969649 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -6.361 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -92.555043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.555043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.614078 (E_RNA) where: Base-Base interactions energy: -64.027 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.008 local terms energy: -28.578777 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -5.070 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -99.338035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.338035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.407458 (E_RNA) where: Base-Base interactions energy: -64.679 where: short stacking energy: -24.509 Base-Backbone interact. energy: -0.001 local terms energy: -34.727423 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -6.333 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -91.470698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.470698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.683989 (E_RNA) where: Base-Base interactions energy: -63.340 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.001 local terms energy: -28.342987 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -3.216 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -104.801015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801383 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -27.138 Base-Backbone interact. energy: -0.085 local terms energy: -33.748763 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -2.317 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -109.673081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.673081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.727072 (E_RNA) where: Base-Base interactions energy: -71.717 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.909 local terms energy: -37.101074 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -102.960435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.960435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.960435 (E_RNA) where: Base-Base interactions energy: -66.943 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.002 local terms energy: -36.015006 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -104.431170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.431170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441153 (E_RNA) where: Base-Base interactions energy: -68.554 where: short stacking energy: -24.196 Base-Backbone interact. energy: -0.781 local terms energy: -35.105803 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -103.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.311746 (E_RNA) where: Base-Base interactions energy: -68.683 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.873 local terms energy: -33.755765 where: bonds (distance) C4'-P energy: -5.498 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.150000 Total energy: -98.078682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.078682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.078682 (E_RNA) where: Base-Base interactions energy: -68.119 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.472 local terms energy: -29.487537 where: bonds (distance) C4'-P energy: -2.782 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -102.896769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.896769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.896769 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -26.395 Base-Backbone interact. energy: -1.074 local terms energy: -34.508007 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -7.893 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -95.007774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.007774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.313596 (E_RNA) where: Base-Base interactions energy: -64.179 where: short stacking energy: -25.520 Base-Backbone interact. energy: -0.437 local terms energy: -30.697604 where: bonds (distance) C4'-P energy: -3.390 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -6.936 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -59.376572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.376572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.063645 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -20.679 Base-Backbone interact. energy: -0.006 local terms energy: -20.358830 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -3.926 flat angles P-C4'-P energy: -2.544 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 1.687 (S_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: 39 Temperature: 1.350000 Total energy: -94.518110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.518110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.532888 (E_RNA) where: Base-Base interactions energy: -60.912 where: short stacking energy: -24.091 Base-Backbone interact. energy: -1.056 local terms energy: -32.564782 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -5.226 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -108.461190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.461190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.461190 (E_RNA) where: Base-Base interactions energy: -69.370 where: short stacking energy: -26.658 Base-Backbone interact. energy: -0.323 local terms energy: -38.768113 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -99.344001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.344001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.344001 (E_RNA) where: Base-Base interactions energy: -62.176 where: short stacking energy: -25.246 Base-Backbone interact. energy: -0.012 local terms energy: -37.156468 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.213 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -107.337143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.337143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.337143 (E_RNA) where: Base-Base interactions energy: -70.492 where: short stacking energy: -31.706 Base-Backbone interact. energy: -0.033 local terms energy: -36.812620 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -7.144 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -100.663056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.663056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.680504 (E_RNA) where: Base-Base interactions energy: -65.206 where: short stacking energy: -30.317 Base-Backbone interact. energy: -0.005 local terms energy: -35.468816 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -95.454136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.454136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.454136 (E_RNA) where: Base-Base interactions energy: -63.214 where: short stacking energy: -24.318 Base-Backbone interact. energy: -1.188 local terms energy: -31.051962 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -6.837 flat angles P-C4'-P energy: -1.565 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.150000 Total energy: -103.578370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.727760 (E_RNA) where: Base-Base interactions energy: -70.340 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.023 local terms energy: -33.365210 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -4.251 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -95.798794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.798794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.800459 (E_RNA) where: Base-Base interactions energy: -65.951 where: short stacking energy: -25.260 Base-Backbone interact. energy: -0.727 local terms energy: -29.123073 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -5.634 flat angles C4'-P-C4' energy: -5.116 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -99.624824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.624824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.768587 (E_RNA) where: Base-Base interactions energy: -68.454 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.932 local terms energy: -30.382693 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -4.465 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -5.662 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -88.277492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.277492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.303222 (E_RNA) where: Base-Base interactions energy: -58.997 where: short stacking energy: -23.811 Base-Backbone interact. energy: -0.551 local terms energy: -28.755587 where: bonds (distance) C4'-P energy: -6.803 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -2.408 tors. eta vs tors. theta energy: -5.863 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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -50.858531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.858531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.171654 (E_RNA) where: Base-Base interactions energy: -23.531 where: short stacking energy: -12.584 Base-Backbone interact. energy: -0.097 local terms energy: -30.544228 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -8.244 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -107.901371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.901371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.901371 (E_RNA) where: Base-Base interactions energy: -69.873 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.001 local terms energy: -38.027639 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -107.883452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.883452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953393 (E_RNA) where: Base-Base interactions energy: -70.118 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.028 local terms energy: -37.807563 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.496 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -106.616211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.616211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.644879 (E_RNA) where: Base-Base interactions energy: -68.017 where: short stacking energy: -27.568 Base-Backbone interact. energy: -0.274 local terms energy: -38.354569 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -7.976 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -103.610158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.610158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.610158 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -24.591 Base-Backbone interact. energy: -0.779 local terms energy: -34.299731 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.216 flat angles C4'-P-C4' energy: -6.862 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -7.479 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -104.690759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.690759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.795066 (E_RNA) where: Base-Base interactions energy: -67.823 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.695 local terms energy: -36.277775 where: bonds (distance) C4'-P energy: -6.242 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -98.333505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.333505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.356579 (E_RNA) where: Base-Base interactions energy: -67.677 where: short stacking energy: -27.229 Base-Backbone interact. energy: -0.290 local terms energy: -30.389880 where: bonds (distance) C4'-P energy: -2.802 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -6.328 flat angles P-C4'-P energy: -3.518 tors. eta vs tors. theta energy: -9.670 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -101.214364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.214364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.214364 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -26.711 Base-Backbone interact. energy: -0.297 local terms energy: -35.212560 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -3.522 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.250000 Total energy: -94.967841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.967841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.051170 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -26.531 Base-Backbone interact. energy: -0.004 local terms energy: -31.685980 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -3.383 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -97.527532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.527532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.605996 (E_RNA) where: Base-Base interactions energy: -63.148 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.001 local terms energy: -34.457174 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -6.844 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -56.084887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.084887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.684077 (E_RNA) where: Base-Base interactions energy: -29.538 where: short stacking energy: -15.494 Base-Backbone interact. energy: -0.115 local terms energy: -28.031047 where: bonds (distance) C4'-P energy: -4.136 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.691 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 1.599 (S_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: 42 Temperature: 0.900000 Total energy: -114.659354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.659354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.702957 (E_RNA) where: Base-Base interactions energy: -73.793 where: short stacking energy: -30.150 Base-Backbone interact. energy: -1.251 local terms energy: -39.659597 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -105.029438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.029438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.029785 (E_RNA) where: Base-Base interactions energy: -71.645 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.877 local terms energy: -32.508184 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.414 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.000000 Total energy: -104.076387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.076387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.147818 (E_RNA) where: Base-Base interactions energy: -66.743 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.229 local terms energy: -37.176271 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -102.950682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.950682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.985012 (E_RNA) where: Base-Base interactions energy: -68.710 where: short stacking energy: -27.043 Base-Backbone interact. energy: -1.882 local terms energy: -32.393452 where: bonds (distance) C4'-P energy: -5.188 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -6.655 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -103.356183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.356183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.360212 (E_RNA) where: Base-Base interactions energy: -67.395 where: short stacking energy: -28.311 Base-Backbone interact. energy: -1.473 local terms energy: -34.491876 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -8.510 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -101.326634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.326634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.326634 (E_RNA) where: Base-Base interactions energy: -70.136 where: short stacking energy: -28.096 Base-Backbone interact. energy: -0.439 local terms energy: -30.751457 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: 0.590 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -94.129992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.129992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.276477 (E_RNA) where: Base-Base interactions energy: -63.654 where: short stacking energy: -25.760 Base-Backbone interact. energy: -0.007 local terms energy: -30.615112 where: bonds (distance) C4'-P energy: -3.892 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -103.862218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.862218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.902772 (E_RNA) where: Base-Base interactions energy: -68.096 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.274 local terms energy: -35.533195 where: bonds (distance) C4'-P energy: -3.609 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -91.878492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.878492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.976634 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -23.155 Base-Backbone interact. energy: -0.398 local terms energy: -33.527416 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -64.668698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.668698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.470325 (E_RNA) where: Base-Base interactions energy: -31.945 where: short stacking energy: -21.403 Base-Backbone interact. energy: -0.000 local terms energy: -34.524706 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 1.802 (S_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: 43 Temperature: 0.900000 Total energy: -104.506366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.506366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.521770 (E_RNA) where: Base-Base interactions energy: -65.556 where: short stacking energy: -25.752 Base-Backbone interact. energy: -1.539 local terms energy: -37.426626 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -111.046228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.046228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.058388 (E_RNA) where: Base-Base interactions energy: -72.174 where: short stacking energy: -29.970 Base-Backbone interact. energy: -1.127 local terms energy: -37.756462 where: bonds (distance) C4'-P energy: -7.750 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -6.416 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -102.161591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.161591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174346 (E_RNA) where: Base-Base interactions energy: -68.144 where: short stacking energy: -27.540 Base-Backbone interact. energy: 0.578 local terms energy: -34.608466 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.848 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -6.031 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -102.424403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.424403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.459862 (E_RNA) where: Base-Base interactions energy: -66.128 where: short stacking energy: -29.217 Base-Backbone interact. energy: -1.016 local terms energy: -35.316251 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -6.575 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -8.425 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -101.591210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.591210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.711694 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -26.662 Base-Backbone interact. energy: -0.957 local terms energy: -35.443138 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -8.744 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -95.080902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.080902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.275597 (E_RNA) where: Base-Base interactions energy: -62.754 where: short stacking energy: -24.206 Base-Backbone interact. energy: -0.078 local terms energy: -32.443928 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.324 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -95.632836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.632836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.689179 (E_RNA) where: Base-Base interactions energy: -62.043 where: short stacking energy: -21.858 Base-Backbone interact. energy: -0.324 local terms energy: -33.322108 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -94.147358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.147358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.212893 (E_RNA) where: Base-Base interactions energy: -59.385 where: short stacking energy: -23.635 Base-Backbone interact. energy: -0.005 local terms energy: -34.822925 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -94.364819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.364819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.490239 (E_RNA) where: Base-Base interactions energy: -60.782 where: short stacking energy: -23.557 Base-Backbone interact. energy: -1.126 local terms energy: -32.582772 where: bonds (distance) C4'-P energy: -6.445 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -6.341 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -6.493 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -61.390176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.390176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.628422 (E_RNA) where: Base-Base interactions energy: -34.394 where: short stacking energy: -21.525 Base-Backbone interact. energy: -0.000 local terms energy: -29.233436 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -5.378 flat angles C4'-P-C4' energy: -5.394 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -103.142954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.142954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.153364 (E_RNA) where: Base-Base interactions energy: -67.641 where: short stacking energy: -28.164 Base-Backbone interact. energy: -0.000 local terms energy: -35.511694 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -5.848 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -7.503 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -101.219129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.219129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.220570 (E_RNA) where: Base-Base interactions energy: -70.817 where: short stacking energy: -30.082 Base-Backbone interact. energy: -0.231 local terms energy: -30.172470 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.514 flat angles P-C4'-P energy: -3.249 tors. eta vs tors. theta energy: -5.317 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -105.222580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.222580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.245030 (E_RNA) where: Base-Base interactions energy: -66.791 where: short stacking energy: -28.546 Base-Backbone interact. energy: -1.533 local terms energy: -36.920256 where: bonds (distance) C4'-P energy: -7.248 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -6.477 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -9.281 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -100.663017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.663017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.704094 (E_RNA) where: Base-Base interactions energy: -67.207 where: short stacking energy: -28.837 Base-Backbone interact. energy: -1.150 local terms energy: -32.346975 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -6.840 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -96.871845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.871845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.889477 (E_RNA) where: Base-Base interactions energy: -66.011 where: short stacking energy: -23.816 Base-Backbone interact. energy: -0.236 local terms energy: -30.642554 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -6.187 flat angles C4'-P-C4' energy: -5.042 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -98.346816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.346816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.404952 (E_RNA) where: Base-Base interactions energy: -60.713 where: short stacking energy: -25.494 Base-Backbone interact. energy: -1.515 local terms energy: -36.177689 where: bonds (distance) C4'-P energy: -4.409 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -95.780564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.780564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.804874 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -26.110 Base-Backbone interact. energy: -0.294 local terms energy: -30.309393 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -96.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.887614 (E_RNA) where: Base-Base interactions energy: -63.843 where: short stacking energy: -23.190 Base-Backbone interact. energy: -0.081 local terms energy: -32.963575 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -92.104936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.104936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.130720 (E_RNA) where: Base-Base interactions energy: -58.796 where: short stacking energy: -25.902 Base-Backbone interact. energy: -0.293 local terms energy: -33.042171 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -9.094 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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -93.362262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.362262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.390040 (E_RNA) where: Base-Base interactions energy: -66.807 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.496 local terms energy: -26.087605 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -1.728 tors. eta vs tors. theta energy: -3.813 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: 45 Temperature: 0.900000 Total energy: -111.487609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.487609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.487609 (E_RNA) where: Base-Base interactions energy: -71.872 where: short stacking energy: -28.990 Base-Backbone interact. energy: -2.000 local terms energy: -37.615595 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -107.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.983912 (E_RNA) where: Base-Base interactions energy: -68.110 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.766 local terms energy: -39.108467 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -105.218665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.218665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.239932 (E_RNA) where: Base-Base interactions energy: -63.597 where: short stacking energy: -28.848 Base-Backbone interact. energy: -1.834 local terms energy: -39.808847 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -103.566740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.566740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.594722 (E_RNA) where: Base-Base interactions energy: -67.220 where: short stacking energy: -24.965 Base-Backbone interact. energy: -0.692 local terms energy: -35.681812 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.665 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -104.322098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.322098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335014 (E_RNA) where: Base-Base interactions energy: -66.967 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.322 local terms energy: -37.045918 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -97.666591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.666591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666591 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -27.803 Base-Backbone interact. energy: -0.000 local terms energy: -28.877026 where: bonds (distance) C4'-P energy: -4.256 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -95.582780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.582780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.601311 (E_RNA) where: Base-Base interactions energy: -64.173 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.012 local terms energy: -31.416542 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -6.512 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -96.447937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.447937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.450240 (E_RNA) where: Base-Base interactions energy: -64.353 where: short stacking energy: -26.054 Base-Backbone interact. energy: -0.054 local terms energy: -32.043554 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -95.397497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.397497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.416000 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -24.631 Base-Backbone interact. energy: -0.739 local terms energy: -32.368095 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -3.637 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -89.890907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.890907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.039962 (E_RNA) where: Base-Base interactions energy: -62.415 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.098 local terms energy: -27.526914 where: bonds (distance) C4'-P energy: -4.715 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -3.034 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -107.757948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.757948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.810451 (E_RNA) where: Base-Base interactions energy: -70.553 where: short stacking energy: -35.514 Base-Backbone interact. energy: -0.001 local terms energy: -37.255664 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -5.806 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -104.835435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.835435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.835435 (E_RNA) where: Base-Base interactions energy: -69.898 where: short stacking energy: -28.770 Base-Backbone interact. energy: 0.346 local terms energy: -35.283304 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -104.023963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.023963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.023963 (E_RNA) where: Base-Base interactions energy: -67.525 where: short stacking energy: -24.625 Base-Backbone interact. energy: -1.687 local terms energy: -34.811622 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -5.991 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -105.489632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.489632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.626476 (E_RNA) where: Base-Base interactions energy: -70.284 where: short stacking energy: -26.474 Base-Backbone interact. energy: -0.002 local terms energy: -35.340721 where: bonds (distance) C4'-P energy: -5.033 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -7.980 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -101.787878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.787878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.837275 (E_RNA) where: Base-Base interactions energy: -66.613 where: short stacking energy: -26.999 Base-Backbone interact. energy: 0.184 local terms energy: -35.407737 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -4.629 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -9.557 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -99.156725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.156725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.229435 (E_RNA) where: Base-Base interactions energy: -67.859 where: short stacking energy: -29.958 Base-Backbone interact. energy: -0.326 local terms energy: -31.044512 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -6.259 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -94.545577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.545577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.629495 (E_RNA) where: Base-Base interactions energy: -62.104 where: short stacking energy: -26.388 Base-Backbone interact. energy: -0.527 local terms energy: -31.997980 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -7.192 flat angles C4'-P-C4' energy: -5.749 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -93.678681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.678681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.678681 (E_RNA) where: Base-Base interactions energy: -60.799 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.007 local terms energy: -32.872774 where: bonds (distance) C4'-P energy: -3.199 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -93.088738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.088738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.240357 (E_RNA) where: Base-Base interactions energy: -62.450 where: short stacking energy: -25.495 Base-Backbone interact. energy: -0.007 local terms energy: -30.782959 where: bonds (distance) C4'-P energy: -5.277 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -4.781 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -76.316634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.316634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.977103 (E_RNA) where: Base-Base interactions energy: -52.763 where: short stacking energy: -21.008 Base-Backbone interact. energy: -0.007 local terms energy: -28.206384 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.116 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -108.133074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.133074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.173500 (E_RNA) where: Base-Base interactions energy: -69.574 where: short stacking energy: -31.758 Base-Backbone interact. energy: -0.000 local terms energy: -38.599491 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -110.194969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.194969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.194969 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.082 local terms energy: -38.372271 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -9.774 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -105.326959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.326959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.326959 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.000 local terms energy: -39.024805 where: bonds (distance) C4'-P energy: -7.067 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -104.713702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.713702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.713702 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.806 local terms energy: -34.155785 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: -0.000 (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: 47 Temperature: 1.100000 Total energy: -99.720762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.720762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.720762 (E_RNA) where: Base-Base interactions energy: -69.391 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.006 local terms energy: -30.323610 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -1.311 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -98.953677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.953677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.180172 (E_RNA) where: Base-Base interactions energy: -63.608 where: short stacking energy: -17.652 Base-Backbone interact. energy: -0.541 local terms energy: -35.031536 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -7.612 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -95.394816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.394816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.408390 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -24.121 Base-Backbone interact. energy: -1.137 local terms energy: -30.027684 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -5.479 flat angles C4'-P-C4' energy: -4.607 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -5.654 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -100.034204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.034204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.051320 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -28.460 Base-Backbone interact. energy: 0.916 local terms energy: -35.504149 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -8.727 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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -99.021152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.021152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.055775 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -24.462 Base-Backbone interact. energy: -0.005 local terms energy: -34.141563 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -84.802866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.802866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.816509 (E_RNA) where: Base-Base interactions energy: -55.406 where: short stacking energy: -19.398 Base-Backbone interact. energy: -0.281 local terms energy: -29.129577 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -5.547 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -109.800966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.800966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.800966 (E_RNA) where: Base-Base interactions energy: -71.530 where: short stacking energy: -29.901 Base-Backbone interact. energy: -1.136 local terms energy: -37.135360 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -105.482188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.482188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529564 (E_RNA) where: Base-Base interactions energy: -70.128 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.002 local terms energy: -35.400049 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -5.808 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -106.664318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.664318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.687193 (E_RNA) where: Base-Base interactions energy: -72.373 where: short stacking energy: -31.394 Base-Backbone interact. energy: 1.810 local terms energy: -36.124264 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -5.678 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -8.317 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: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -106.295107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.305109 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -30.661 Base-Backbone interact. energy: -1.292 local terms energy: -33.083835 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -3.475 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -99.286068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.286068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.424452 (E_RNA) where: Base-Base interactions energy: -62.234 where: short stacking energy: -24.679 Base-Backbone interact. energy: -0.290 local terms energy: -36.900111 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -7.314 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -6.763 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: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -100.325196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.325196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.335760 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -25.657 Base-Backbone interact. energy: -0.634 local terms energy: -33.299862 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -6.997 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -9.582 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: 48 Temperature: 1.200000 Total energy: -100.588405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.588405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.588405 (E_RNA) where: Base-Base interactions energy: -65.852 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.007 local terms energy: -34.730276 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -98.351736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.351736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.351736 (E_RNA) where: Base-Base interactions energy: -66.226 where: short stacking energy: -26.248 Base-Backbone interact. energy: -0.257 local terms energy: -31.868525 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -6.294 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -87.320867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.320867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.452282 (E_RNA) where: Base-Base interactions energy: -56.023 where: short stacking energy: -15.587 Base-Backbone interact. energy: -0.013 local terms energy: -31.416140 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -81.630774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.630774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.746064 (E_RNA) where: Base-Base interactions energy: -55.631 where: short stacking energy: -23.615 Base-Backbone interact. energy: -0.001 local terms energy: -26.113590 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -3.398 flat angles C4'-P-C4' energy: -4.001 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -6.906 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: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -108.729182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.729182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.735580 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.440 local terms energy: -38.440588 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -8.014 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -105.928721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.928721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.928721 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.001 local terms energy: -35.131889 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -2.425 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.000000 Total energy: -101.869171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.869171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.895414 (E_RNA) where: Base-Base interactions energy: -64.411 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.005 local terms energy: -37.479454 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -103.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.915620 (E_RNA) where: Base-Base interactions energy: -70.928 where: short stacking energy: -32.288 Base-Backbone interact. energy: -1.620 local terms energy: -31.367338 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -4.545 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -102.418627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.418627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.427108 (E_RNA) where: Base-Base interactions energy: -68.074 where: short stacking energy: -29.080 Base-Backbone interact. energy: 0.908 local terms energy: -35.261015 where: bonds (distance) C4'-P energy: -7.196 bonds (distance) P-C4' energy: -6.946 flat angles C4'-P-C4' energy: -5.635 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -9.534 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -108.101731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.101731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.122811 (E_RNA) where: Base-Base interactions energy: -71.162 where: short stacking energy: -28.945 Base-Backbone interact. energy: -2.046 local terms energy: -34.915176 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -99.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.198515 (E_RNA) where: Base-Base interactions energy: -64.462 where: short stacking energy: -25.427 Base-Backbone interact. energy: -1.139 local terms energy: -34.597860 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.927 flat angles C4'-P-C4' energy: -6.455 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -89.494976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.494976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496971 (E_RNA) where: Base-Base interactions energy: -64.755 where: short stacking energy: -25.631 Base-Backbone interact. energy: -0.808 local terms energy: -23.934013 where: bonds (distance) C4'-P energy: -2.880 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -0.433 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -99.310852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.310852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.314422 (E_RNA) where: Base-Base interactions energy: -67.526 where: short stacking energy: -27.465 Base-Backbone interact. energy: 0.139 local terms energy: -31.927623 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -7.053 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -57.226461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.226461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.077807 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -14.198 Base-Backbone interact. energy: -0.098 local terms energy: -27.986699 where: bonds (distance) C4'-P energy: -5.474 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -2.992 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -106.079329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.079329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.166144 (E_RNA) where: Base-Base interactions energy: -70.495 where: short stacking energy: -28.834 Base-Backbone interact. energy: -1.332 local terms energy: -34.339315 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -7.327 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -107.818634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.818634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.818634 (E_RNA) where: Base-Base interactions energy: -69.581 where: short stacking energy: -29.551 Base-Backbone interact. energy: -0.739 local terms energy: -37.498561 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.000000 Total energy: -105.614671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.614671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.632240 (E_RNA) where: Base-Base interactions energy: -68.722 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.358 local terms energy: -36.551637 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -4.766 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -107.043645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.043645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.043645 (E_RNA) where: Base-Base interactions energy: -70.560 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.977 local terms energy: -35.506507 where: bonds (distance) C4'-P energy: -8.536 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -5.697 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -8.063 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -101.412028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.412028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.536327 (E_RNA) where: Base-Base interactions energy: -66.891 where: short stacking energy: -30.393 Base-Backbone interact. energy: -1.313 local terms energy: -33.332914 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -8.318 flat angles C4'-P-C4' energy: -4.145 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -99.214440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.214440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.272742 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -24.114 Base-Backbone interact. energy: -0.078 local terms energy: -34.189646 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -96.055786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.055786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.055786 (E_RNA) where: Base-Base interactions energy: -65.245 where: short stacking energy: -23.495 Base-Backbone interact. energy: -0.631 local terms energy: -30.179646 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -5.711 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -91.112852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.112852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.159229 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -25.953 Base-Backbone interact. energy: -0.091 local terms energy: -30.487298 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -4.749 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -83.090630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.090630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.355273 (E_RNA) where: Base-Base interactions energy: -55.717 where: short stacking energy: -25.482 Base-Backbone interact. energy: -0.002 local terms energy: -27.636031 where: bonds (distance) C4'-P energy: -4.122 bonds (distance) P-C4' energy: -4.554 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -90.722043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.722043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.811259 (E_RNA) where: Base-Base interactions energy: -60.561 where: short stacking energy: -23.452 Base-Backbone interact. energy: -0.242 local terms energy: -30.008346 where: bonds (distance) C4'-P energy: -4.675 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.990 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -108.329939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.329939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335476 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -30.731 Base-Backbone interact. energy: 0.925 local terms energy: -36.715089 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: -9.578 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: 51 Temperature: 0.950000 Total energy: -107.803398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.803398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.803398 (E_RNA) where: Base-Base interactions energy: -73.335 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.468 local terms energy: -34.000309 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -6.386 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: -0.000 (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: 51 Temperature: 1.000000 Total energy: -105.145759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.145759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.145759 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -22.451 Base-Backbone interact. energy: -0.921 local terms energy: -38.366370 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -104.877166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.885971 (E_RNA) where: Base-Base interactions energy: -72.820 where: short stacking energy: -30.968 Base-Backbone interact. energy: -1.696 local terms energy: -30.370353 where: bonds (distance) C4'-P energy: -5.509 bonds (distance) P-C4' energy: -6.533 flat angles C4'-P-C4' energy: -6.771 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -6.291 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -96.930795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.930795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.930795 (E_RNA) where: Base-Base interactions energy: -63.958 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.000 local terms energy: -32.972969 where: bonds (distance) C4'-P energy: -4.989 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -6.079 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -98.954373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.954373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.977619 (E_RNA) where: Base-Base interactions energy: -61.075 where: short stacking energy: -23.456 Base-Backbone interact. energy: -0.000 local terms energy: -37.901952 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: -7.652 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: 51 Temperature: 1.200000 Total energy: -95.475761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.475761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.609955 (E_RNA) where: Base-Base interactions energy: -62.107 where: short stacking energy: -22.837 Base-Backbone interact. energy: -0.000 local terms energy: -33.502667 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -4.686 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -94.160016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.160016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.218170 (E_RNA) where: Base-Base interactions energy: -64.512 where: short stacking energy: -23.249 Base-Backbone interact. energy: -0.053 local terms energy: -29.653237 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -5.895 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -0.375 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -95.630285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.630285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.893206 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -29.468 Base-Backbone interact. energy: -0.357 local terms energy: -31.837839 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -1.372 tors. eta vs tors. theta energy: -7.539 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -81.368599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.368599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.561363 (E_RNA) where: Base-Base interactions energy: -54.869 where: short stacking energy: -22.211 Base-Backbone interact. energy: 1.170 local terms energy: -27.862637 where: bonds (distance) C4'-P energy: -5.803 bonds (distance) P-C4' energy: -6.280 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -2.612 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -106.594627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.594627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.645871 (E_RNA) where: Base-Base interactions energy: -72.079 where: short stacking energy: -31.922 Base-Backbone interact. energy: -0.060 local terms energy: -34.507539 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -7.786 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -3.037 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -105.244161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.244161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.328732 (E_RNA) where: Base-Base interactions energy: -69.876 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.877 local terms energy: -34.575146 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.111 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -5.774 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -102.764204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.764204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.764204 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -29.218 Base-Backbone interact. energy: -0.629 local terms energy: -33.007888 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -3.604 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -102.878444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.878444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.951833 (E_RNA) where: Base-Base interactions energy: -68.797 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.003 local terms energy: -34.150968 where: bonds (distance) C4'-P energy: -6.669 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -6.703 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -7.708 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -102.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.220163 (E_RNA) where: Base-Base interactions energy: -67.266 where: short stacking energy: -24.209 Base-Backbone interact. energy: -1.125 local terms energy: -33.829664 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.375 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -101.656445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.656445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.656445 (E_RNA) where: Base-Base interactions energy: -68.252 where: short stacking energy: -29.437 Base-Backbone interact. energy: -0.004 local terms energy: -33.400584 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -3.036 tors. eta vs tors. theta energy: -8.167 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: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -94.821893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.821893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.843204 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -22.030 Base-Backbone interact. energy: -1.088 local terms energy: -30.791902 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -7.743 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -96.949596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.949596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.985239 (E_RNA) where: Base-Base interactions energy: -64.809 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.897 local terms energy: -31.279764 where: bonds (distance) C4'-P energy: -4.847 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -91.875018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.875018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.933782 (E_RNA) where: Base-Base interactions energy: -58.966 where: short stacking energy: -20.593 Base-Backbone interact. energy: -0.624 local terms energy: -32.343333 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -3.878 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -5.153 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: 52 Temperature: 1.350000 Total energy: -84.776208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.776208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.111796 (E_RNA) where: Base-Base interactions energy: -56.899 where: short stacking energy: -23.980 Base-Backbone interact. energy: -0.684 local terms energy: -28.528420 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -5.275 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 1.336 (S_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: -110.005532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.005532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.030309 (E_RNA) where: Base-Base interactions energy: -73.298 where: short stacking energy: -31.355 Base-Backbone interact. energy: -1.715 local terms energy: -35.017340 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -108.445344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.445344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.558430 (E_RNA) where: Base-Base interactions energy: -70.260 where: short stacking energy: -34.787 Base-Backbone interact. energy: -0.299 local terms energy: -37.999048 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -106.039326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.039326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063479 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.092 local terms energy: -35.530688 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -5.959 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -105.091473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.091473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.093326 (E_RNA) where: Base-Base interactions energy: -68.766 where: short stacking energy: -31.074 Base-Backbone interact. energy: -1.217 local terms energy: -35.109431 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -104.353614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.353614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.353614 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -24.521 Base-Backbone interact. energy: -1.207 local terms energy: -37.157597 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -8.012 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -97.695045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.695045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.707092 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -27.630 Base-Backbone interact. energy: -0.004 local terms energy: -31.614433 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -4.275 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -98.886120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.886120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.886120 (E_RNA) where: Base-Base interactions energy: -65.364 where: short stacking energy: -27.135 Base-Backbone interact. energy: -0.253 local terms energy: -33.269726 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -97.505115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.505115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.623800 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -26.113 Base-Backbone interact. energy: -0.055 local terms energy: -32.873257 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.093 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -86.893176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.893176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.154583 (E_RNA) where: Base-Base interactions energy: -48.890 where: short stacking energy: -15.995 Base-Backbone interact. energy: -1.412 local terms energy: -36.852683 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -91.966813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.966813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.278655 (E_RNA) where: Base-Base interactions energy: -61.893 where: short stacking energy: -24.044 Base-Backbone interact. energy: -0.041 local terms energy: -30.345100 where: bonds (distance) C4'-P energy: -4.221 bonds (distance) P-C4' energy: -5.143 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -105.402890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.402890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.429556 (E_RNA) where: Base-Base interactions energy: -71.195 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.238 local terms energy: -33.996324 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -6.069 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -106.340865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.340865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.428562 (E_RNA) where: Base-Base interactions energy: -73.718 where: short stacking energy: -25.456 Base-Backbone interact. energy: -0.024 local terms energy: -32.686483 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -4.801 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -105.025141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.025141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.025141 (E_RNA) where: Base-Base interactions energy: -66.584 where: short stacking energy: -28.319 Base-Backbone interact. energy: -1.976 local terms energy: -36.465597 where: bonds (distance) C4'-P energy: -6.181 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: -0.000 (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: 54 Temperature: 1.050000 Total energy: -96.975716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.975716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.975716 (E_RNA) where: Base-Base interactions energy: -64.346 where: short stacking energy: -22.444 Base-Backbone interact. energy: -0.069 local terms energy: -32.561550 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -7.767 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -101.154453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.154453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.232723 (E_RNA) where: Base-Base interactions energy: -67.884 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.319 local terms energy: -33.030480 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -7.401 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -103.192775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.192775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.209720 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -29.907 Base-Backbone interact. energy: 0.907 local terms energy: -33.643163 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -2.718 tors. eta vs tors. theta energy: -6.695 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: 54 Temperature: 1.200000 Total energy: -99.829368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.829368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.842124 (E_RNA) where: Base-Base interactions energy: -63.756 where: short stacking energy: -23.763 Base-Backbone interact. energy: -0.797 local terms energy: -35.288667 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -94.256514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.256514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.280089 (E_RNA) where: Base-Base interactions energy: -58.785 where: short stacking energy: -22.194 Base-Backbone interact. energy: -0.812 local terms energy: -34.682755 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.148 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -91.552441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.552441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.573773 (E_RNA) where: Base-Base interactions energy: -59.249 where: short stacking energy: -21.334 Base-Backbone interact. energy: -0.519 local terms energy: -31.805605 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.387578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.387578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.387578 (E_RNA) where: Base-Base interactions energy: -59.805 where: short stacking energy: -24.155 Base-Backbone interact. energy: -0.128 local terms energy: -29.454408 where: bonds (distance) C4'-P energy: -4.488 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -5.274 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -103.322535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.322535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333082 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -32.021 Base-Backbone interact. energy: -0.000 local terms energy: -36.296673 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.422 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -6.983 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -109.751831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.752791 (E_RNA) where: Base-Base interactions energy: -72.719 where: short stacking energy: -31.901 Base-Backbone interact. energy: -1.752 local terms energy: -35.281177 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -5.091 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -7.657 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -105.825196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.825196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.825196 (E_RNA) where: Base-Base interactions energy: -68.696 where: short stacking energy: -27.039 Base-Backbone interact. energy: -0.469 local terms energy: -36.660232 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: -0.000 (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: 55 Temperature: 1.050000 Total energy: -98.854921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.854921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.854921 (E_RNA) where: Base-Base interactions energy: -68.395 where: short stacking energy: -22.656 Base-Backbone interact. energy: -0.110 local terms energy: -30.349880 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.374 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -2.708 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: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -101.477959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.477959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.519294 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -28.737 Base-Backbone interact. energy: -0.467 local terms energy: -31.992640 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.920 flat angles C4'-P-C4' energy: -5.947 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -5.027 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -98.953925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.953925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.953925 (E_RNA) where: Base-Base interactions energy: -67.538 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.006 local terms energy: -31.410336 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -4.376 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.200000 Total energy: -99.907491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.907491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.959378 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.000 local terms energy: -28.255651 where: bonds (distance) C4'-P energy: -4.769 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -6.143 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -94.757270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.757270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.874458 (E_RNA) where: Base-Base interactions energy: -59.026 where: short stacking energy: -23.902 Base-Backbone interact. energy: -1.617 local terms energy: -34.231200 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -5.915 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -89.938621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.938621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.040417 (E_RNA) where: Base-Base interactions energy: -63.526 where: short stacking energy: -24.920 Base-Backbone interact. energy: -0.429 local terms energy: -26.085630 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -2.122 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -92.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.088569 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -21.889 Base-Backbone interact. energy: -0.001 local terms energy: -31.060861 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -4.486 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -109.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.244934 (E_RNA) where: Base-Base interactions energy: -71.746 where: short stacking energy: -29.553 Base-Backbone interact. energy: -1.142 local terms energy: -36.357076 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -8.128 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -104.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.239280 (E_RNA) where: Base-Base interactions energy: -68.397 where: short stacking energy: -34.689 Base-Backbone interact. energy: 0.266 local terms energy: -36.108282 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -7.742 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -105.238872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.238872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.345563 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.168 local terms energy: -34.809163 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -103.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.417410 (E_RNA) where: Base-Base interactions energy: -68.129 where: short stacking energy: -29.113 Base-Backbone interact. energy: -0.014 local terms energy: -35.274477 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (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: 56 Temperature: 1.100000 Total energy: -101.549264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.549264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.567360 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -28.336 Base-Backbone interact. energy: -0.437 local terms energy: -35.648912 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -99.321346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.321346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.374220 (E_RNA) where: Base-Base interactions energy: -65.360 where: short stacking energy: -24.016 Base-Backbone interact. energy: -0.001 local terms energy: -34.013394 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -103.290416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290416 (E_RNA) where: Base-Base interactions energy: -65.684 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.032 local terms energy: -37.574456 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -3.825 tors. eta vs tors. theta energy: -8.955 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -98.252303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.252303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.302817 (E_RNA) where: Base-Base interactions energy: -63.294 where: short stacking energy: -27.346 Base-Backbone interact. energy: -0.006 local terms energy: -35.002042 where: bonds (distance) C4'-P energy: -5.403 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -96.107624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.107624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109037 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.001 local terms energy: -32.804504 where: bonds (distance) C4'-P energy: -7.365 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -4.644 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -92.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.976581 (E_RNA) where: Base-Base interactions energy: -57.662 where: short stacking energy: -20.172 Base-Backbone interact. energy: -0.328 local terms energy: -34.986913 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -7.434 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -112.038005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.038005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.038005 (E_RNA) where: Base-Base interactions energy: -71.640 where: short stacking energy: -31.617 Base-Backbone interact. energy: -1.445 local terms energy: -38.952915 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -109.942285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.942285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.942285 (E_RNA) where: Base-Base interactions energy: -70.542 where: short stacking energy: -28.238 Base-Backbone interact. energy: -0.168 local terms energy: -39.231976 where: bonds (distance) C4'-P energy: -7.141 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -107.518432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.518432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.564229 (E_RNA) where: Base-Base interactions energy: -72.335 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.911 local terms energy: -34.318133 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -7.398 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -99.487629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.543151 (E_RNA) where: Base-Base interactions energy: -67.880 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.014 local terms energy: -31.649015 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.280 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -102.970887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.974743 (E_RNA) where: Base-Base interactions energy: -66.851 where: short stacking energy: -30.108 Base-Backbone interact. energy: -0.000 local terms energy: -36.123616 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -7.809 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -96.350856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.350856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.388752 (E_RNA) where: Base-Base interactions energy: -64.951 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.002 local terms energy: -31.435920 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -7.132 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -99.115951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.115951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.128664 (E_RNA) where: Base-Base interactions energy: -69.037 where: short stacking energy: -29.928 Base-Backbone interact. energy: -1.920 local terms energy: -28.171656 where: bonds (distance) C4'-P energy: -3.155 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -6.408 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -98.069664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.069664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.069664 (E_RNA) where: Base-Base interactions energy: -63.215 where: short stacking energy: -24.245 Base-Backbone interact. energy: -1.254 local terms energy: -33.600385 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -88.709121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.709121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.733286 (E_RNA) where: Base-Base interactions energy: -61.240 where: short stacking energy: -21.914 Base-Backbone interact. energy: -0.380 local terms energy: -27.113569 where: bonds (distance) C4'-P energy: -4.615 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -4.089 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -88.713819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.713819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.747234 (E_RNA) where: Base-Base interactions energy: -59.754 where: short stacking energy: -26.662 Base-Backbone interact. energy: -0.001 local terms energy: -28.991819 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -0.817 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -6.835 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -106.307205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.307205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.327612 (E_RNA) where: Base-Base interactions energy: -70.277 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.459 local terms energy: -35.591357 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -109.300727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.300727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.300727 (E_RNA) where: Base-Base interactions energy: -73.473 where: short stacking energy: -29.311 Base-Backbone interact. energy: -1.158 local terms energy: -34.669986 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -109.734383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.734383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.734383 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.001 local terms energy: -35.095210 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.050000 Total energy: -101.474544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.474544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.528984 (E_RNA) where: Base-Base interactions energy: -69.226 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.008 local terms energy: -32.294931 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -5.710 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -2.404 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -95.036794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.318473 (E_RNA) where: Base-Base interactions energy: -60.238 where: short stacking energy: -19.904 Base-Backbone interact. energy: -0.010 local terms energy: -35.071197 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.282 (S_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: 58 Temperature: 1.150000 Total energy: -97.449201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.449201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.490161 (E_RNA) where: Base-Base interactions energy: -65.695 where: short stacking energy: -27.470 Base-Backbone interact. energy: -0.000 local terms energy: -31.794952 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.336 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -99.858911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.858911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.884553 (E_RNA) where: Base-Base interactions energy: -62.866 where: short stacking energy: -24.550 Base-Backbone interact. energy: -0.767 local terms energy: -36.251580 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -95.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.343503 (E_RNA) where: Base-Base interactions energy: -66.155 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.071 local terms energy: -29.116880 where: bonds (distance) C4'-P energy: -3.655 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -6.856 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -92.900949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.900949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.900949 (E_RNA) where: Base-Base interactions energy: -64.993 where: short stacking energy: -20.785 Base-Backbone interact. energy: 0.261 local terms energy: -28.168809 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -89.083661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.083661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.105674 (E_RNA) where: Base-Base interactions energy: -57.150 where: short stacking energy: -22.316 Base-Backbone interact. energy: -1.486 local terms energy: -30.470044 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -105.820854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.820854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.820854 (E_RNA) where: Base-Base interactions energy: -70.934 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.005 local terms energy: -34.882624 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -3.378 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: -0.000 (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: 59 Temperature: 0.950000 Total energy: -105.982504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.982504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.982504 (E_RNA) where: Base-Base interactions energy: -69.778 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.218 local terms energy: -35.986543 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -6.691 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -108.297758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.297758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.316587 (E_RNA) where: Base-Base interactions energy: -70.666 where: short stacking energy: -26.468 Base-Backbone interact. energy: -1.212 local terms energy: -36.438259 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.698 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -5.745 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -102.710400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.710400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.734343 (E_RNA) where: Base-Base interactions energy: -69.563 where: short stacking energy: -28.945 Base-Backbone interact. energy: -0.329 local terms energy: -32.841802 where: bonds (distance) C4'-P energy: -6.073 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -5.526 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -101.529952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.529952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.623474 (E_RNA) where: Base-Base interactions energy: -62.969 where: short stacking energy: -25.256 Base-Backbone interact. energy: -0.004 local terms energy: -38.650392 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -8.500 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: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -102.686310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.686310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.735735 (E_RNA) where: Base-Base interactions energy: -69.047 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.100 local terms energy: -33.588607 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.506 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -96.462421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.462421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.482463 (E_RNA) where: Base-Base interactions energy: -65.759 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.410 local terms energy: -30.313714 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.115 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -4.034 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -100.474257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.474257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.627404 (E_RNA) where: Base-Base interactions energy: -66.860 where: short stacking energy: -28.219 Base-Backbone interact. energy: -0.918 local terms energy: -32.849226 where: bonds (distance) C4'-P energy: -4.479 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -7.171 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -94.698201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.698201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.698201 (E_RNA) where: Base-Base interactions energy: -61.046 where: short stacking energy: -20.731 Base-Backbone interact. energy: -0.532 local terms energy: -33.120519 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -91.808885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.808885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.852275 (E_RNA) where: Base-Base interactions energy: -62.106 where: short stacking energy: -24.016 Base-Backbone interact. energy: -0.442 local terms energy: -29.304349 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -7.603 flat angles C4'-P-C4' energy: -5.418 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -109.239274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.239274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.384972 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.945 local terms energy: -35.862208 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.816 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -8.950 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: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -108.787787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.787787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.830750 (E_RNA) where: Base-Base interactions energy: -75.557 where: short stacking energy: -31.839 Base-Backbone interact. energy: -1.373 local terms energy: -31.900010 where: bonds (distance) C4'-P energy: -4.491 bonds (distance) P-C4' energy: -5.871 flat angles C4'-P-C4' energy: -6.945 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -8.178 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -111.432830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.432830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.449444 (E_RNA) where: Base-Base interactions energy: -72.493 where: short stacking energy: -31.574 Base-Backbone interact. energy: -1.439 local terms energy: -37.517425 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -6.176 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -96.767166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.767166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.827765 (E_RNA) where: Base-Base interactions energy: -66.576 where: short stacking energy: -30.422 Base-Backbone interact. energy: -0.176 local terms energy: -30.075694 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -5.471 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -5.308 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: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -97.520959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.520959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.520959 (E_RNA) where: Base-Base interactions energy: -65.898 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.304 local terms energy: -31.319218 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -5.221 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.150000 Total energy: -102.266014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.266014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547706 (E_RNA) where: Base-Base interactions energy: -64.732 where: short stacking energy: -24.308 Base-Backbone interact. energy: -2.066 local terms energy: -35.749899 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.282 (S_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: 60 Temperature: 1.200000 Total energy: -101.310702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.310702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.320274 (E_RNA) where: Base-Base interactions energy: -67.862 where: short stacking energy: -25.558 Base-Backbone interact. energy: -1.044 local terms energy: -32.414433 where: bonds (distance) C4'-P energy: -5.254 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -95.096091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.096091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.287928 (E_RNA) where: Base-Base interactions energy: -59.826 where: short stacking energy: -23.246 Base-Backbone interact. energy: -0.002 local terms energy: -35.459831 where: bonds (distance) C4'-P energy: -7.252 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -5.725 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -89.899835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.899835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.041354 (E_RNA) where: Base-Base interactions energy: -59.373 where: short stacking energy: -23.240 Base-Backbone interact. energy: -0.000 local terms energy: -30.668507 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -6.217 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -8.357 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -69.436218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.436218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.515324 (E_RNA) where: Base-Base interactions energy: -38.687 where: short stacking energy: -12.521 Base-Backbone interact. energy: -0.178 local terms energy: -31.650212 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -110.052055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.052055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.052055 (E_RNA) where: Base-Base interactions energy: -67.394 where: short stacking energy: -25.450 Base-Backbone interact. energy: -1.292 local terms energy: -41.366202 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -110.957275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.960972 (E_RNA) where: Base-Base interactions energy: -74.898 where: short stacking energy: -30.883 Base-Backbone interact. energy: -0.704 local terms energy: -35.358578 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -4.560 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -103.151687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.156660 (E_RNA) where: Base-Base interactions energy: -69.825 where: short stacking energy: -23.148 Base-Backbone interact. energy: -0.392 local terms energy: -32.939962 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -6.378 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -99.450897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.450897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.494697 (E_RNA) where: Base-Base interactions energy: -63.704 where: short stacking energy: -22.895 Base-Backbone interact. energy: -0.257 local terms energy: -35.533692 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -97.311378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.311378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.412410 (E_RNA) where: Base-Base interactions energy: -68.142 where: short stacking energy: -27.315 Base-Backbone interact. energy: -0.293 local terms energy: -28.977324 where: bonds (distance) C4'-P energy: -3.981 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.045 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -3.795 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -101.484763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.484763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.484763 (E_RNA) where: Base-Base interactions energy: -65.445 where: short stacking energy: -22.497 Base-Backbone interact. energy: -0.014 local terms energy: -36.026309 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -96.695335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.695335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.751051 (E_RNA) where: Base-Base interactions energy: -63.146 where: short stacking energy: -21.622 Base-Backbone interact. energy: -0.912 local terms energy: -32.693262 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -5.593 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -84.521085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.521085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.589563 (E_RNA) where: Base-Base interactions energy: -57.262 where: short stacking energy: -22.779 Base-Backbone interact. energy: -0.592 local terms energy: -26.735237 where: bonds (distance) C4'-P energy: -5.940 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -4.941 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -94.714669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.714669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.774030 (E_RNA) where: Base-Base interactions energy: -62.021 where: short stacking energy: -26.017 Base-Backbone interact. energy: -0.016 local terms energy: -32.737261 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -3.613 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -7.077 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -93.939130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.939130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.021983 (E_RNA) where: Base-Base interactions energy: -60.030 where: short stacking energy: -20.790 Base-Backbone interact. energy: -0.044 local terms energy: -33.947566 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -105.897270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.897270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.897270 (E_RNA) where: Base-Base interactions energy: -70.232 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.750 local terms energy: -34.914680 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -101.923031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.923031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.923031 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.522 local terms energy: -30.296774 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -1.015 tors. eta vs tors. theta energy: -7.400 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -101.583861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.583861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583861 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -25.071 Base-Backbone interact. energy: -0.021 local terms energy: -31.192866 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -7.989 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -2.437 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -100.753498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.753498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.753498 (E_RNA) where: Base-Base interactions energy: -65.504 where: short stacking energy: -26.315 Base-Backbone interact. energy: -0.056 local terms energy: -35.193292 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -101.075183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.075183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.075183 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -25.319 Base-Backbone interact. energy: -1.321 local terms energy: -33.177195 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -103.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.626665 (E_RNA) where: Base-Base interactions energy: -72.737 where: short stacking energy: -25.836 Base-Backbone interact. energy: -0.583 local terms energy: -30.305759 where: bonds (distance) C4'-P energy: -5.059 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.402 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -98.451369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.451369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451369 (E_RNA) where: Base-Base interactions energy: -63.595 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.833 local terms energy: -34.022810 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.647 flat angles C4'-P-C4' energy: -6.086 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -94.554027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.554027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.659959 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -27.059 Base-Backbone interact. energy: -0.001 local terms energy: -30.280573 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.282 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -97.790739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.790739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.995561 (E_RNA) where: Base-Base interactions energy: -65.730 where: short stacking energy: -25.741 Base-Backbone interact. energy: -0.748 local terms energy: -31.518179 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -5.502 flat angles C4'-P-C4' energy: -5.406 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -90.501345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.501345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.504505 (E_RNA) where: Base-Base interactions energy: -63.465 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.177 local terms energy: -26.862299 where: bonds (distance) C4'-P energy: -4.529 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -106.856580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.856580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.856580 (E_RNA) where: Base-Base interactions energy: -67.142 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.756 local terms energy: -38.958683 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -8.896 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -106.617784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.617784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.617784 (E_RNA) where: Base-Base interactions energy: -76.049 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.295 local terms energy: -30.273300 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.036 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -99.849801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.849801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.947283 (E_RNA) where: Base-Base interactions energy: -66.605 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.077 local terms energy: -33.264738 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -5.010 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -101.125817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.125817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.125817 (E_RNA) where: Base-Base interactions energy: -66.370 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.443 local terms energy: -34.313462 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -4.166 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -97.870898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.870898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.870898 (E_RNA) where: Base-Base interactions energy: -63.902 where: short stacking energy: -28.399 Base-Backbone interact. energy: -0.765 local terms energy: -33.203462 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -101.218944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.218944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.234737 (E_RNA) where: Base-Base interactions energy: -66.783 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.043 local terms energy: -34.408260 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -95.082027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.082027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.190063 (E_RNA) where: Base-Base interactions energy: -60.297 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.112 local terms energy: -34.781795 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.136 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -8.337 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -97.558705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.558705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.558705 (E_RNA) where: Base-Base interactions energy: -65.526 where: short stacking energy: -24.065 Base-Backbone interact. energy: -1.394 local terms energy: -30.638370 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -3.135 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: -0.000 (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: -92.840548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.840548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.887107 (E_RNA) where: Base-Base interactions energy: -63.021 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.488 local terms energy: -29.378222 where: bonds (distance) C4'-P energy: -4.764 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -5.580 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -87.162420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.162420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.228864 (E_RNA) where: Base-Base interactions energy: -57.849 where: short stacking energy: -20.139 Base-Backbone interact. energy: -0.068 local terms energy: -29.311819 where: bonds (distance) C4'-P energy: -5.633 bonds (distance) P-C4' energy: -6.359 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -104.748242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.748242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.775978 (E_RNA) where: Base-Base interactions energy: -70.544 where: short stacking energy: -29.002 Base-Backbone interact. energy: -0.023 local terms energy: -34.209216 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -6.389 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -107.224640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.224640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.237420 (E_RNA) where: Base-Base interactions energy: -70.955 where: short stacking energy: -29.768 Base-Backbone interact. energy: -0.063 local terms energy: -36.219194 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.268 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -105.451621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.451621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.460301 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -30.757 Base-Backbone interact. energy: -0.113 local terms energy: -31.475224 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -2.009 tors. eta vs tors. theta energy: -7.164 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -100.183075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.183075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.183075 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.199 local terms energy: -27.420345 where: bonds (distance) C4'-P energy: -3.609 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -6.053 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -100.014916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.014916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.042083 (E_RNA) where: Base-Base interactions energy: -67.044 where: short stacking energy: -27.673 Base-Backbone interact. energy: -0.213 local terms energy: -32.785197 where: bonds (distance) C4'-P energy: -6.329 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -101.088569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.088569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.088569 (E_RNA) where: Base-Base interactions energy: -66.727 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.005 local terms energy: -34.356417 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.215 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -103.665642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.665642 (E_RNA) where: Base-Base interactions energy: -68.190 where: short stacking energy: -29.979 Base-Backbone interact. energy: -0.321 local terms energy: -35.154780 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -100.888916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.888916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.954242 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.218 local terms energy: -33.624766 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -6.092 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -91.985052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.985052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.253707 (E_RNA) where: Base-Base interactions energy: -64.135 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.476 local terms energy: -27.642982 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -3.724 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -89.246898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.246898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.282164 (E_RNA) where: Base-Base interactions energy: -54.413 where: short stacking energy: -24.851 Base-Backbone interact. energy: -0.002 local terms energy: -34.867329 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -108.239022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.239022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.274104 (E_RNA) where: Base-Base interactions energy: -76.571 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.382 local terms energy: -31.321486 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -5.613 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -5.493 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -110.440383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.440383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.472161 (E_RNA) where: Base-Base interactions energy: -69.613 where: short stacking energy: -29.190 Base-Backbone interact. energy: -1.501 local terms energy: -39.358550 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -104.218657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.218657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.218707 (E_RNA) where: Base-Base interactions energy: -68.507 where: short stacking energy: -31.564 Base-Backbone interact. energy: -0.603 local terms energy: -35.109067 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -104.757365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.757365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.759633 (E_RNA) where: Base-Base interactions energy: -68.915 where: short stacking energy: -29.714 Base-Backbone interact. energy: -0.631 local terms energy: -35.212735 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.530 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -95.919500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.919500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.972359 (E_RNA) where: Base-Base interactions energy: -65.539 where: short stacking energy: -21.655 Base-Backbone interact. energy: -0.455 local terms energy: -29.977914 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -4.464 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -101.683276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.683276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.709776 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -27.872 Base-Backbone interact. energy: -0.472 local terms energy: -34.215717 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -3.266 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -99.937149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.937149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.937149 (E_RNA) where: Base-Base interactions energy: -68.573 where: short stacking energy: -25.945 Base-Backbone interact. energy: -0.026 local terms energy: -31.337477 where: bonds (distance) C4'-P energy: -4.600 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.250000 Total energy: -96.254113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.254113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.266893 (E_RNA) where: Base-Base interactions energy: -65.915 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.300 local terms energy: -30.051663 where: bonds (distance) C4'-P energy: -4.445 bonds (distance) P-C4' energy: -5.386 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -2.905 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -91.484308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.484308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.528670 (E_RNA) where: Base-Base interactions energy: -57.585 where: short stacking energy: -20.477 Base-Backbone interact. energy: -0.418 local terms energy: -33.526050 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -3.566 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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -89.399584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.399584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.490130 (E_RNA) where: Base-Base interactions energy: -55.467 where: short stacking energy: -27.212 Base-Backbone interact. energy: 0.080 local terms energy: -34.103746 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.151 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -108.834975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.834975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.842803 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -34.268 Base-Backbone interact. energy: -1.116 local terms energy: -35.212930 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -104.357342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.357342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416338 (E_RNA) where: Base-Base interactions energy: -74.567 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.338 local terms energy: -29.511279 where: bonds (distance) C4'-P energy: -7.459 bonds (distance) P-C4' energy: -6.883 flat angles C4'-P-C4' energy: -6.115 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -105.235283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.235283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.235283 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -30.748 Base-Backbone interact. energy: -1.054 local terms energy: -33.416741 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.091 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -100.252063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.252063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.252063 (E_RNA) where: Base-Base interactions energy: -65.368 where: short stacking energy: -23.847 Base-Backbone interact. energy: -0.252 local terms energy: -34.631686 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -3.546 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -100.997804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.997804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.997804 (E_RNA) where: Base-Base interactions energy: -72.970 where: short stacking energy: -27.578 Base-Backbone interact. energy: -0.055 local terms energy: -27.972837 where: bonds (distance) C4'-P energy: -5.472 bonds (distance) P-C4' energy: -2.457 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -9.063 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -108.056198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.056198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.104121 (E_RNA) where: Base-Base interactions energy: -70.737 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.505 local terms energy: -36.862150 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -99.224001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.224001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.318532 (E_RNA) where: Base-Base interactions energy: -63.135 where: short stacking energy: -24.304 Base-Backbone interact. energy: -0.040 local terms energy: -36.143487 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -96.556999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.556999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.578226 (E_RNA) where: Base-Base interactions energy: -59.160 where: short stacking energy: -25.797 Base-Backbone interact. energy: -1.413 local terms energy: -36.005692 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.089 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -6.594 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -94.254850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.254850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.284117 (E_RNA) where: Base-Base interactions energy: -65.189 where: short stacking energy: -27.489 Base-Backbone interact. energy: -0.404 local terms energy: -28.691167 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -4.830 flat angles C4'-P-C4' energy: -3.021 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -87.356753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.657787 (E_RNA) where: Base-Base interactions energy: -53.671 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.090 local terms energy: -33.897416 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.198 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.301 (S_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: 67 Temperature: 0.900000 Total energy: -111.041261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.041261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.041261 (E_RNA) where: Base-Base interactions energy: -72.939 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.505 local terms energy: -37.596347 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -5.241 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -106.930402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.930402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.958350 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -29.404 Base-Backbone interact. energy: -1.340 local terms energy: -33.869295 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.178 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -102.417667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.417667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.488881 (E_RNA) where: Base-Base interactions energy: -67.439 where: short stacking energy: -27.910 Base-Backbone interact. energy: -0.611 local terms energy: -34.438674 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -101.799068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.799068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.799068 (E_RNA) where: Base-Base interactions energy: -68.399 where: short stacking energy: -28.529 Base-Backbone interact. energy: -1.167 local terms energy: -32.232887 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -101.903080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.903080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.903080 (E_RNA) where: Base-Base interactions energy: -64.700 where: short stacking energy: -24.828 Base-Backbone interact. energy: -0.829 local terms energy: -36.373878 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.150000 Total energy: -101.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.130976 (E_RNA) where: Base-Base interactions energy: -61.242 where: short stacking energy: -24.199 Base-Backbone interact. energy: -2.051 local terms energy: -38.838711 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.362 (S_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: -99.374838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.374838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.430721 (E_RNA) where: Base-Base interactions energy: -67.209 where: short stacking energy: -27.560 Base-Backbone interact. energy: -0.002 local terms energy: -32.220313 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -94.835463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.835463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.835463 (E_RNA) where: Base-Base interactions energy: -63.483 where: short stacking energy: -21.806 Base-Backbone interact. energy: -1.327 local terms energy: -30.026304 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.698 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -89.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.498742 (E_RNA) where: Base-Base interactions energy: -57.573 where: short stacking energy: -24.080 Base-Backbone interact. energy: -0.007 local terms energy: -31.918575 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -5.137 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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -95.418912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.418912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.431828 (E_RNA) where: Base-Base interactions energy: -65.810 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.263 local terms energy: -29.359186 where: bonds (distance) C4'-P energy: -7.389 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -1.792 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -106.234357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.234357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.234538 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.346 local terms energy: -36.430773 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.780 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -107.739332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.739332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.763747 (E_RNA) where: Base-Base interactions energy: -71.810 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.352 local terms energy: -35.601965 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -8.232 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -102.569157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.569157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.569157 (E_RNA) where: Base-Base interactions energy: -67.194 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.501 local terms energy: -34.874016 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -1.870 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -108.423194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.423194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.436590 (E_RNA) where: Base-Base interactions energy: -73.341 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.309 local terms energy: -34.786622 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -104.156281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.156281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.255528 (E_RNA) where: Base-Base interactions energy: -70.975 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.064 local terms energy: -33.216603 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.609 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -101.140722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.140722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.325755 (E_RNA) where: Base-Base interactions energy: -68.009 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.146 local terms energy: -33.170735 where: bonds (distance) C4'-P energy: -6.213 bonds (distance) P-C4' energy: -5.352 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -99.054168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.054168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.141136 (E_RNA) where: Base-Base interactions energy: -61.796 where: short stacking energy: -20.783 Base-Backbone interact. energy: -0.656 local terms energy: -36.688907 where: bonds (distance) C4'-P energy: -5.803 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -6.279 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -90.545841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.545841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.549203 (E_RNA) where: Base-Base interactions energy: -62.990 where: short stacking energy: -23.068 Base-Backbone interact. energy: -0.404 local terms energy: -27.155749 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -2.658 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -2.836 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -97.936113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.936113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.036884 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -23.874 Base-Backbone interact. energy: -0.948 local terms energy: -32.088055 where: bonds (distance) C4'-P energy: -4.558 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -90.948146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.948146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.053420 (E_RNA) where: Base-Base interactions energy: -62.968 where: short stacking energy: -25.395 Base-Backbone interact. energy: -0.002 local terms energy: -28.083777 where: bonds (distance) C4'-P energy: -4.097 bonds (distance) P-C4' energy: -4.367 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -5.453 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -110.915127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.915127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.915127 (E_RNA) where: Base-Base interactions energy: -72.933 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.623 local terms energy: -37.358993 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -104.592318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.592318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.604908 (E_RNA) where: Base-Base interactions energy: -67.972 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.002 local terms energy: -36.631410 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -101.972505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.972505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.980216 (E_RNA) where: Base-Base interactions energy: -69.070 where: short stacking energy: -26.034 Base-Backbone interact. energy: -0.002 local terms energy: -32.908451 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -97.939535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.939535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.003139 (E_RNA) where: Base-Base interactions energy: -65.787 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.037 local terms energy: -32.179333 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -5.047 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -5.079 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -101.024068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.024068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.044179 (E_RNA) where: Base-Base interactions energy: -67.364 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.731 local terms energy: -32.948891 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -7.333 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -97.888647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.888647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.898262 (E_RNA) where: Base-Base interactions energy: -66.603 where: short stacking energy: -27.940 Base-Backbone interact. energy: -0.001 local terms energy: -31.294129 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -4.914 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -99.782034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.782034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.868356 (E_RNA) where: Base-Base interactions energy: -63.712 where: short stacking energy: -23.412 Base-Backbone interact. energy: -0.143 local terms energy: -36.013498 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -4.200 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -93.998596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.998596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.154543 (E_RNA) where: Base-Base interactions energy: -57.988 where: short stacking energy: -24.162 Base-Backbone interact. energy: -0.457 local terms energy: -35.709761 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -7.597 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -94.500367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.500367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.549067 (E_RNA) where: Base-Base interactions energy: -60.815 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.666 local terms energy: -33.068441 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -6.280 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -7.355 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -89.454939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.454939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.807420 (E_RNA) where: Base-Base interactions energy: -58.112 where: short stacking energy: -19.385 Base-Backbone interact. energy: -0.062 local terms energy: -31.633373 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -106.719968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.804112 (E_RNA) where: Base-Base interactions energy: -70.213 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.341 local terms energy: -36.250219 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -6.862 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -106.298706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.298706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.378686 (E_RNA) where: Base-Base interactions energy: -67.684 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.094 local terms energy: -38.601301 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.834 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -8.095 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -103.917322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.917322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.936367 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.589 local terms energy: -35.509621 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.077 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -7.473 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -101.285455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.285455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.313915 (E_RNA) where: Base-Base interactions energy: -69.597 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.055 local terms energy: -31.661732 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -2.459 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -95.781727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.781727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.793772 (E_RNA) where: Base-Base interactions energy: -62.872 where: short stacking energy: -29.247 Base-Backbone interact. energy: -0.001 local terms energy: -32.921405 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -5.976 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -7.221 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -103.128815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.128815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.134267 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -27.578 Base-Backbone interact. energy: -0.026 local terms energy: -34.151823 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -7.927 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -89.971468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.971468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.036161 (E_RNA) where: Base-Base interactions energy: -60.505 where: short stacking energy: -25.589 Base-Backbone interact. energy: -0.006 local terms energy: -29.525515 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -3.717 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -98.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.340635 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -23.584 Base-Backbone interact. energy: -2.343 local terms energy: -33.115333 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -6.731 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -6.378 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -84.184029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.184029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.334782 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.616 local terms energy: -29.570637 where: bonds (distance) C4'-P energy: -5.465 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -3.088 tors. eta vs tors. theta energy: -3.949 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -90.609870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.609870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.728367 (E_RNA) where: Base-Base interactions energy: -60.108 where: short stacking energy: -21.009 Base-Backbone interact. energy: -0.526 local terms energy: -30.093828 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -6.877 flat angles C4'-P-C4' energy: -4.038 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -108.759841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.759841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.765052 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.015 local terms energy: -36.521048 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.246 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -109.153172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.153172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.180674 (E_RNA) where: Base-Base interactions energy: -73.243 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.547 local terms energy: -35.390277 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -106.273071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.273071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.273071 (E_RNA) where: Base-Base interactions energy: -67.976 where: short stacking energy: -28.067 Base-Backbone interact. energy: -1.840 local terms energy: -36.457443 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -4.593 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -103.656146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.656146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.745560 (E_RNA) where: Base-Base interactions energy: -67.561 where: short stacking energy: -27.896 Base-Backbone interact. energy: -0.334 local terms energy: -35.851116 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -98.432482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.432482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.504618 (E_RNA) where: Base-Base interactions energy: -68.006 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.010 local terms energy: -30.489057 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -5.435 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -96.058351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.058351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.058351 (E_RNA) where: Base-Base interactions energy: -61.771 where: short stacking energy: -23.219 Base-Backbone interact. energy: -0.022 local terms energy: -34.265008 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -5.156 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -96.872631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.872631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.009024 (E_RNA) where: Base-Base interactions energy: -63.178 where: short stacking energy: -26.161 Base-Backbone interact. energy: -0.061 local terms energy: -33.769854 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: -2.926 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -98.707645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.707645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.707645 (E_RNA) where: Base-Base interactions energy: -63.542 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.293 local terms energy: -34.872026 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -4.370 flat angles P-C4'-P energy: -6.617 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -90.872920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.872920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.899543 (E_RNA) where: Base-Base interactions energy: -59.254 where: short stacking energy: -22.785 Base-Backbone interact. energy: -0.005 local terms energy: -31.641200 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.039 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -93.406613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.406613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.406613 (E_RNA) where: Base-Base interactions energy: -62.853 where: short stacking energy: -22.723 Base-Backbone interact. energy: -0.779 local terms energy: -29.774250 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.350 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -111.339344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.339344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.391259 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.695 local terms energy: -38.792967 where: bonds (distance) C4'-P energy: -7.544 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -104.074112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.074112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096394 (E_RNA) where: Base-Base interactions energy: -67.432 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.131 local terms energy: -36.533316 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -106.222441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.256191 (E_RNA) where: Base-Base interactions energy: -69.771 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.280 local terms energy: -36.205275 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -9.408 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -107.314754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.314754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.314754 (E_RNA) where: Base-Base interactions energy: -67.435 where: short stacking energy: -28.325 Base-Backbone interact. energy: -1.514 local terms energy: -38.365614 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.696 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -99.465853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.465853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.465853 (E_RNA) where: Base-Base interactions energy: -67.441 where: short stacking energy: -25.277 Base-Backbone interact. energy: -0.792 local terms energy: -31.233138 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -3.880 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -98.730699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.730699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.730699 (E_RNA) where: Base-Base interactions energy: -67.798 where: short stacking energy: -26.946 Base-Backbone interact. energy: -0.012 local terms energy: -30.920145 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -97.122487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.122487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.135826 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -26.993 Base-Backbone interact. energy: -1.554 local terms energy: -28.060458 where: bonds (distance) C4'-P energy: -4.960 bonds (distance) P-C4' energy: -6.947 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -1.274 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -97.327534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.327534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.345732 (E_RNA) where: Base-Base interactions energy: -66.719 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.010 local terms energy: -30.616884 where: bonds (distance) C4'-P energy: -3.039 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -98.363593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.363593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.483111 (E_RNA) where: Base-Base interactions energy: -63.218 where: short stacking energy: -24.965 Base-Backbone interact. energy: -1.639 local terms energy: -33.625869 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -92.765800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.765800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.873034 (E_RNA) where: Base-Base interactions energy: -59.925 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.577 local terms energy: -32.371079 where: bonds (distance) C4'-P energy: -5.902 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -107.491882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.491882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.511020 (E_RNA) where: Base-Base interactions energy: -71.043 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.678 local terms energy: -35.789944 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -107.019883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.019883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.019883 (E_RNA) where: Base-Base interactions energy: -70.546 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.537 local terms energy: -35.937147 where: bonds (distance) C4'-P energy: -8.060 bonds (distance) P-C4' energy: -5.787 flat angles C4'-P-C4' energy: -8.027 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -104.487200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.487200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.487200 (E_RNA) where: Base-Base interactions energy: -68.351 where: short stacking energy: -26.732 Base-Backbone interact. energy: -0.000 local terms energy: -36.136287 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: -0.000 (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: -101.924260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.924260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.994707 (E_RNA) where: Base-Base interactions energy: -64.525 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.628 local terms energy: -36.842329 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -8.882 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -6.368 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -102.353120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.353120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.479287 (E_RNA) where: Base-Base interactions energy: -69.694 where: short stacking energy: -26.934 Base-Backbone interact. energy: -0.590 local terms energy: -32.194786 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -96.965405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.965405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.965405 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -27.865 Base-Backbone interact. energy: -0.101 local terms energy: -29.391551 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -4.837 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -97.213092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.213092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.285151 (E_RNA) where: Base-Base interactions energy: -64.575 where: short stacking energy: -24.182 Base-Backbone interact. energy: -0.002 local terms energy: -32.708880 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.011 flat angles C4'-P-C4' energy: -5.827 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -93.655550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.655550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.814883 (E_RNA) where: Base-Base interactions energy: -62.447 where: short stacking energy: -23.430 Base-Backbone interact. energy: -0.017 local terms energy: -31.351099 where: bonds (distance) C4'-P energy: -3.105 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -4.141 tors. eta vs tors. theta energy: -6.367 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -83.916808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.916808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.987835 (E_RNA) where: Base-Base interactions energy: -54.893 where: short stacking energy: -16.844 Base-Backbone interact. energy: -0.077 local terms energy: -29.017722 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -3.557 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -4.689 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: 73 Temperature: 1.350000 Total energy: -90.411609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.411609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.481044 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -30.511 Base-Backbone interact. energy: -0.591 local terms energy: -23.944448 where: bonds (distance) C4'-P energy: -5.344 bonds (distance) P-C4' energy: -1.040 flat angles C4'-P-C4' energy: -5.492 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -6.667 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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -110.674033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.674033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.674033 (E_RNA) where: Base-Base interactions energy: -73.315 where: short stacking energy: -31.619 Base-Backbone interact. energy: -0.027 local terms energy: -37.331811 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -103.477682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.477682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.510059 (E_RNA) where: Base-Base interactions energy: -68.027 where: short stacking energy: -27.191 Base-Backbone interact. energy: -1.697 local terms energy: -33.785614 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -103.038983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.038983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.060490 (E_RNA) where: Base-Base interactions energy: -70.386 where: short stacking energy: -30.491 Base-Backbone interact. energy: -0.103 local terms energy: -32.571541 where: bonds (distance) C4'-P energy: -6.973 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -2.535 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -9.300 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -105.574120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.574120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.962168 (E_RNA) where: Base-Base interactions energy: -68.147 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.636 local terms energy: -37.178391 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -98.194137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.194137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.194137 (E_RNA) where: Base-Base interactions energy: -65.335 where: short stacking energy: -28.347 Base-Backbone interact. energy: -1.223 local terms energy: -31.635935 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -3.921 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -100.268999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.268999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.268999 (E_RNA) where: Base-Base interactions energy: -69.063 where: short stacking energy: -27.349 Base-Backbone interact. energy: -1.446 local terms energy: -29.759849 where: bonds (distance) C4'-P energy: -4.847 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -94.390631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.390631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.459930 (E_RNA) where: Base-Base interactions energy: -66.328 where: short stacking energy: -27.882 Base-Backbone interact. energy: -1.306 local terms energy: -26.825404 where: bonds (distance) C4'-P energy: -2.293 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -3.879 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -7.347 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -98.183997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.183997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.218080 (E_RNA) where: Base-Base interactions energy: -67.216 where: short stacking energy: -28.371 Base-Backbone interact. energy: -1.042 local terms energy: -29.959752 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -5.221 flat angles C4'-P-C4' energy: -3.484 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -9.322 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -93.251216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.251216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283572 (E_RNA) where: Base-Base interactions energy: -59.222 where: short stacking energy: -23.210 Base-Backbone interact. energy: -0.399 local terms energy: -33.662908 where: bonds (distance) C4'-P energy: -6.177 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -84.418510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.418510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.519495 (E_RNA) where: Base-Base interactions energy: -57.016 where: short stacking energy: -21.241 Base-Backbone interact. energy: -0.065 local terms energy: -27.438652 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.419 flat angles P-C4'-P energy: -3.141 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -106.616506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.616506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762920 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.645 local terms energy: -35.475644 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.266 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -6.601 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: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -104.427846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.427846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.451960 (E_RNA) where: Base-Base interactions energy: -71.534 where: short stacking energy: -30.873 Base-Backbone interact. energy: -0.009 local terms energy: -32.908118 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -5.459 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -2.848 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -110.364230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.364230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.372259 (E_RNA) where: Base-Base interactions energy: -74.126 where: short stacking energy: -31.122 Base-Backbone interact. energy: -0.001 local terms energy: -36.245319 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -4.980 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -9.035 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -103.246736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.246736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.272238 (E_RNA) where: Base-Base interactions energy: -71.866 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.665 local terms energy: -30.741401 where: bonds (distance) C4'-P energy: -4.703 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -4.372 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -105.145401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.145401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.184652 (E_RNA) where: Base-Base interactions energy: -69.194 where: short stacking energy: -30.967 Base-Backbone interact. energy: -1.600 local terms energy: -34.390590 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -99.791073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.791073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.798317 (E_RNA) where: Base-Base interactions energy: -64.218 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.002 local terms energy: -35.577771 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -6.580 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -103.380915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.380915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.447329 (E_RNA) where: Base-Base interactions energy: -67.699 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.757 local terms energy: -34.991907 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -95.324320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.324320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.457692 (E_RNA) where: Base-Base interactions energy: -65.263 where: short stacking energy: -22.010 Base-Backbone interact. energy: -0.001 local terms energy: -30.193264 where: bonds (distance) C4'-P energy: -6.726 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -3.728 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: -7.428 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -92.300947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.300947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.439324 (E_RNA) where: Base-Base interactions energy: -63.518 where: short stacking energy: -28.527 Base-Backbone interact. energy: 2.945 local terms energy: -31.866535 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.266 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -6.085 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -66.326724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.326724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.605256 (E_RNA) where: Base-Base interactions energy: -41.873 where: short stacking energy: -12.943 Base-Backbone interact. energy: -0.159 local terms energy: -25.573055 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -6.054 flat angles C4'-P-C4' energy: -6.742 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 1.279 (S_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: 76 Temperature: 0.900000 Total energy: -107.637042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.637042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.637042 (E_RNA) where: Base-Base interactions energy: -70.406 where: short stacking energy: -29.698 Base-Backbone interact. energy: -0.014 local terms energy: -37.217195 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -108.619486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.619486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.659888 (E_RNA) where: Base-Base interactions energy: -68.440 where: short stacking energy: -27.173 Base-Backbone interact. energy: -1.758 local terms energy: -38.462114 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -103.645733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.645733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.645733 (E_RNA) where: Base-Base interactions energy: -70.116 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.362 local terms energy: -33.168168 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -3.008 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.050000 Total energy: -102.688416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.688416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.697388 (E_RNA) where: Base-Base interactions energy: -70.252 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.333 local terms energy: -32.113059 where: bonds (distance) C4'-P energy: -6.080 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -97.529187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.529187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.569669 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -21.964 Base-Backbone interact. energy: -0.494 local terms energy: -35.905223 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -106.593009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.593009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.645573 (E_RNA) where: Base-Base interactions energy: -72.416 where: short stacking energy: -31.960 Base-Backbone interact. energy: -0.473 local terms energy: -33.756157 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.833 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -98.208700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.208700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.495640 (E_RNA) where: Base-Base interactions energy: -63.222 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.330 local terms energy: -34.944044 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -100.448950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.448950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.480072 (E_RNA) where: Base-Base interactions energy: -68.563 where: short stacking energy: -26.236 Base-Backbone interact. energy: -0.062 local terms energy: -31.854346 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.542 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -102.728683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.728683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.728683 (E_RNA) where: Base-Base interactions energy: -68.157 where: short stacking energy: -28.824 Base-Backbone interact. energy: -1.759 local terms energy: -32.812431 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -5.480 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -57.555870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.555870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.194479 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -9.574 Base-Backbone interact. energy: -0.142 local terms energy: -23.265221 where: bonds (distance) C4'-P energy: -4.110 bonds (distance) P-C4' energy: -5.500 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 2.639 (S_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: 77 Temperature: 0.900000 Total energy: -107.809226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.809226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857909 (E_RNA) where: Base-Base interactions energy: -69.142 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.293 local terms energy: -38.422966 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -109.243112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.243112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.302286 (E_RNA) where: Base-Base interactions energy: -72.795 where: short stacking energy: -28.179 Base-Backbone interact. energy: -0.029 local terms energy: -36.478193 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -103.169225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.169225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.169225 (E_RNA) where: Base-Base interactions energy: -64.510 where: short stacking energy: -23.256 Base-Backbone interact. energy: -0.456 local terms energy: -38.202834 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.050000 Total energy: -101.373279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.373279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.373279 (E_RNA) where: Base-Base interactions energy: -70.007 where: short stacking energy: -32.800 Base-Backbone interact. energy: -0.007 local terms energy: -31.359097 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -8.267 flat angles C4'-P-C4' energy: -5.205 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -104.372696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.380970 (E_RNA) where: Base-Base interactions energy: -72.688 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.755 local terms energy: -30.937766 where: bonds (distance) C4'-P energy: -4.268 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -8.013 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: 77 Temperature: 1.150000 Total energy: -100.301874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.301874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.316046 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.011 local terms energy: -32.258254 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -5.898 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -7.022 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -93.531455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.531455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.536879 (E_RNA) where: Base-Base interactions energy: -61.906 where: short stacking energy: -23.824 Base-Backbone interact. energy: -0.939 local terms energy: -30.691983 where: bonds (distance) C4'-P energy: -2.786 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -5.853 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: 77 Temperature: 1.250000 Total energy: -91.859348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.859348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882149 (E_RNA) where: Base-Base interactions energy: -60.043 where: short stacking energy: -19.715 Base-Backbone interact. energy: -0.105 local terms energy: -31.734149 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -4.576 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -93.456814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.456814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.552195 (E_RNA) where: Base-Base interactions energy: -59.996 where: short stacking energy: -19.438 Base-Backbone interact. energy: -0.533 local terms energy: -33.023066 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -85.902107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.902107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.902107 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -22.234 Base-Backbone interact. energy: -0.124 local terms energy: -25.261751 where: bonds (distance) C4'-P energy: -4.931 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.576 flat angles P-C4'-P energy: -1.912 tors. eta vs tors. theta energy: -2.774 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -102.353919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.353919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.353919 (E_RNA) where: Base-Base interactions energy: -67.849 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.011 local terms energy: -34.494523 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -6.379 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -7.322 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -108.853168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.853168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.879351 (E_RNA) where: Base-Base interactions energy: -72.692 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.750 local terms energy: -35.437712 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -7.471 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -102.438791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.438791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.499176 (E_RNA) where: Base-Base interactions energy: -66.275 where: short stacking energy: -27.049 Base-Backbone interact. energy: -0.050 local terms energy: -36.174769 where: bonds (distance) C4'-P energy: -5.593 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -7.750 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -101.826377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.826377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.906710 (E_RNA) where: Base-Base interactions energy: -69.416 where: short stacking energy: -27.798 Base-Backbone interact. energy: -0.000 local terms energy: -32.490991 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -100.100965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.100965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153487 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -28.637 Base-Backbone interact. energy: -0.604 local terms energy: -29.894600 where: bonds (distance) C4'-P energy: -5.380 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -6.483 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -98.422594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.422594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.454906 (E_RNA) where: Base-Base interactions energy: -66.908 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.327 local terms energy: -31.219458 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -4.278 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -2.356 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -95.444073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.694027 (E_RNA) where: Base-Base interactions energy: -61.060 where: short stacking energy: -23.653 Base-Backbone interact. energy: -1.218 local terms energy: -33.416300 where: bonds (distance) C4'-P energy: -5.886 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -95.167810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.167810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.297952 (E_RNA) where: Base-Base interactions energy: -62.254 where: short stacking energy: -24.889 Base-Backbone interact. energy: -0.007 local terms energy: -33.036798 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -7.410 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -92.509693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.509693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.569630 (E_RNA) where: Base-Base interactions energy: -60.881 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.310 local terms energy: -31.378156 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -3.766 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -5.238 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -89.469346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.469346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.580345 (E_RNA) where: Base-Base interactions energy: -60.151 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.156 local terms energy: -29.273464 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -3.409 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -108.552936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.552936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.654372 (E_RNA) where: Base-Base interactions energy: -69.794 where: short stacking energy: -26.408 Base-Backbone interact. energy: -0.565 local terms energy: -38.295475 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -8.466 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -109.886688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.886688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.886688 (E_RNA) where: Base-Base interactions energy: -75.130 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.274 local terms energy: -34.482643 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -107.431238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.431238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.663819 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -27.926 Base-Backbone interact. energy: -0.222 local terms energy: -39.072313 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -8.865 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -103.457218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.457218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.457218 (E_RNA) where: Base-Base interactions energy: -69.980 where: short stacking energy: -34.349 Base-Backbone interact. energy: -0.415 local terms energy: -33.061531 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -2.991 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -97.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.811446 (E_RNA) where: Base-Base interactions energy: -67.049 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.345 local terms energy: -30.417380 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -4.592 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -7.154 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -106.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.236172 (E_RNA) where: Base-Base interactions energy: -68.103 where: short stacking energy: -26.793 Base-Backbone interact. energy: -1.553 local terms energy: -36.579201 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.508 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: -0.000 (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: 79 Temperature: 1.200000 Total energy: -96.628508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.628508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.646836 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -21.841 Base-Backbone interact. energy: -0.158 local terms energy: -33.407604 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -5.696 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: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -85.493776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.493776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.697973 (E_RNA) where: Base-Base interactions energy: -52.371 where: short stacking energy: -17.625 Base-Backbone interact. energy: -0.851 local terms energy: -32.476002 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -89.028408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.028408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.079153 (E_RNA) where: Base-Base interactions energy: -60.497 where: short stacking energy: -30.333 Base-Backbone interact. energy: -0.036 local terms energy: -28.546353 where: bonds (distance) C4'-P energy: -4.615 bonds (distance) P-C4' energy: -4.636 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -5.900 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -78.497374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.497374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.640670 (E_RNA) where: Base-Base interactions energy: -61.856 where: short stacking energy: -22.043 Base-Backbone interact. energy: 1.450 local terms energy: -18.233969 where: bonds (distance) C4'-P energy: -2.919 bonds (distance) P-C4' energy: -5.454 flat angles C4'-P-C4' energy: -2.469 flat angles P-C4'-P energy: -2.799 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -109.929483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.929483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.931353 (E_RNA) where: Base-Base interactions energy: -71.792 where: short stacking energy: -28.946 Base-Backbone interact. energy: -0.711 local terms energy: -37.428889 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -107.476150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.476150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.477560 (E_RNA) where: Base-Base interactions energy: -70.161 where: short stacking energy: -28.568 Base-Backbone interact. energy: -0.032 local terms energy: -37.284805 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -8.747 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -103.950732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.950732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.957017 (E_RNA) where: Base-Base interactions energy: -70.495 where: short stacking energy: -27.625 Base-Backbone interact. energy: -0.635 local terms energy: -32.827833 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -6.057 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -105.395674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.395674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.434037 (E_RNA) where: Base-Base interactions energy: -70.204 where: short stacking energy: -29.039 Base-Backbone interact. energy: -0.053 local terms energy: -35.177458 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -6.264 flat angles C4'-P-C4' energy: -4.636 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -102.463880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.463880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.540587 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.187 local terms energy: -34.555083 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -7.352 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -100.125045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.125045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.136319 (E_RNA) where: Base-Base interactions energy: -69.689 where: short stacking energy: -29.527 Base-Backbone interact. energy: -0.131 local terms energy: -30.316987 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -6.191 flat angles C4'-P-C4' energy: -5.999 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -96.951784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.951784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.977177 (E_RNA) where: Base-Base interactions energy: -64.506 where: short stacking energy: -26.612 Base-Backbone interact. energy: -0.025 local terms energy: -32.446157 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -6.496 flat angles C4'-P-C4' energy: -6.288 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -8.872 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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -67.580975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.580975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.150384 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -15.169 Base-Backbone interact. energy: -0.021 local terms energy: -28.571693 where: bonds (distance) C4'-P energy: -4.454 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 1.569 (S_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: 80 Temperature: 1.300000 Total energy: -94.613679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.613679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.625898 (E_RNA) where: Base-Base interactions energy: -64.006 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.526 local terms energy: -30.093677 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.202 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -5.859 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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -75.015369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.015369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.080781 (E_RNA) where: Base-Base interactions energy: -51.578 where: short stacking energy: -20.875 Base-Backbone interact. energy: -0.101 local terms energy: -23.401915 where: bonds (distance) C4'-P energy: -5.542 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -5.938 flat angles P-C4'-P energy: -1.170 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -109.723089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.723089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.747323 (E_RNA) where: Base-Base interactions energy: -69.441 where: short stacking energy: -29.727 Base-Backbone interact. energy: -1.291 local terms energy: -39.015398 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -104.310930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.310930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.321068 (E_RNA) where: Base-Base interactions energy: -67.537 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.440 local terms energy: -36.343960 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -5.638 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: 81 Temperature: 1.000000 Total energy: -104.529406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.597722 (E_RNA) where: Base-Base interactions energy: -69.094 where: short stacking energy: -25.993 Base-Backbone interact. energy: -0.006 local terms energy: -35.497561 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -108.384691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.384691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.403938 (E_RNA) where: Base-Base interactions energy: -71.758 where: short stacking energy: -30.065 Base-Backbone interact. energy: -1.326 local terms energy: -35.319934 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.717 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -8.300 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -105.504214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.504214 (E_RNA) where: Base-Base interactions energy: -70.164 where: short stacking energy: -28.937 Base-Backbone interact. energy: -1.005 local terms energy: -34.335393 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -5.177 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -7.360 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -96.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.713093 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -24.224 Base-Backbone interact. energy: -1.147 local terms energy: -31.353938 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.674 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (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: 81 Temperature: 1.200000 Total energy: -97.305824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.305824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.401076 (E_RNA) where: Base-Base interactions energy: -64.197 where: short stacking energy: -21.541 Base-Backbone interact. energy: -1.924 local terms energy: -31.280023 where: bonds (distance) C4'-P energy: -4.106 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -95.056015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.056015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.103242 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.000 local terms energy: -35.292889 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -92.788626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.788626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.245459 (E_RNA) where: Base-Base interactions energy: -59.546 where: short stacking energy: -25.354 Base-Backbone interact. energy: -0.021 local terms energy: -33.678400 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -4.750 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.457 (S_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: 81 Temperature: 1.350000 Total energy: -93.771737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.771737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.835846 (E_RNA) where: Base-Base interactions energy: -62.011 where: short stacking energy: -18.924 Base-Backbone interact. energy: -0.143 local terms energy: -31.681523 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -108.126078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.126078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.130641 (E_RNA) where: Base-Base interactions energy: -69.769 where: short stacking energy: -29.145 Base-Backbone interact. energy: -1.144 local terms energy: -37.218117 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -5.890 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -108.986416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.986416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.084053 (E_RNA) where: Base-Base interactions energy: -73.252 where: short stacking energy: -32.932 Base-Backbone interact. energy: -0.511 local terms energy: -35.321332 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.709 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -6.616 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -104.480444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.490251 (E_RNA) where: Base-Base interactions energy: -70.268 where: short stacking energy: -29.985 Base-Backbone interact. energy: -0.382 local terms energy: -33.839935 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -5.135 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -109.856336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.856336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.874423 (E_RNA) where: Base-Base interactions energy: -71.859 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.000 local terms energy: -38.014875 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.296 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -9.729 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -101.542736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.542736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.597763 (E_RNA) where: Base-Base interactions energy: -68.155 where: short stacking energy: -25.497 Base-Backbone interact. energy: -0.023 local terms energy: -33.419767 where: bonds (distance) C4'-P energy: -5.403 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -3.169 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -100.030858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030858 (E_RNA) where: Base-Base interactions energy: -66.990 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.999 local terms energy: -32.042078 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -5.088 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -91.715670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.715670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.715670 (E_RNA) where: Base-Base interactions energy: -60.947 where: short stacking energy: -21.365 Base-Backbone interact. energy: -0.104 local terms energy: -30.665343 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -2.510 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -101.158515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.158515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.281413 (E_RNA) where: Base-Base interactions energy: -62.464 where: short stacking energy: -25.375 Base-Backbone interact. energy: -0.086 local terms energy: -38.731393 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -8.882 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -90.038865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.038865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.038865 (E_RNA) where: Base-Base interactions energy: -58.773 where: short stacking energy: -27.327 Base-Backbone interact. energy: -0.899 local terms energy: -30.366801 where: bonds (distance) C4'-P energy: -2.857 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -81.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.645711 (E_RNA) where: Base-Base interactions energy: -54.861 where: short stacking energy: -23.375 Base-Backbone interact. energy: -0.002 local terms energy: -26.782268 where: bonds (distance) C4'-P energy: -3.655 bonds (distance) P-C4' energy: -5.858 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -111.387008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.387008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.496146 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -32.231 Base-Backbone interact. energy: -1.441 local terms energy: -34.685164 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -5.733 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -8.095 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -107.569771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.569771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.577699 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.046 local terms energy: -37.172977 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -103.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378952 (E_RNA) where: Base-Base interactions energy: -66.352 where: short stacking energy: -29.355 Base-Backbone interact. energy: -1.098 local terms energy: -35.929258 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -106.887115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.887115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.923051 (E_RNA) where: Base-Base interactions energy: -70.709 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.347 local terms energy: -35.866733 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.413 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -9.624 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -103.707335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.707335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.707335 (E_RNA) where: Base-Base interactions energy: -68.576 where: short stacking energy: -28.472 Base-Backbone interact. energy: -0.277 local terms energy: -34.854177 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -5.565 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.150000 Total energy: -97.439437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.439437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.462040 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.914 local terms energy: -29.924886 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -5.991 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -6.032 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: 83 Temperature: 1.200000 Total energy: -97.967821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.967821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.967821 (E_RNA) where: Base-Base interactions energy: -66.136 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.055 local terms energy: -31.776704 where: bonds (distance) C4'-P energy: -3.896 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -94.914743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.914743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.931328 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -24.189 Base-Backbone interact. energy: -0.697 local terms energy: -29.185691 where: bonds (distance) C4'-P energy: -6.272 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -95.466948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.466948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.496195 (E_RNA) where: Base-Base interactions energy: -59.513 where: short stacking energy: -20.866 Base-Backbone interact. energy: -1.005 local terms energy: -34.977923 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -7.422 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -86.513906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.513906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.646574 (E_RNA) where: Base-Base interactions energy: -60.849 where: short stacking energy: -20.822 Base-Backbone interact. energy: -1.632 local terms energy: -24.166319 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -2.634 flat angles C4'-P-C4' energy: -7.172 flat angles P-C4'-P energy: -3.394 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -105.304883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.304883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.307382 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -27.290 Base-Backbone interact. energy: -0.357 local terms energy: -36.403026 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -109.006940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.006940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.006940 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.014 local terms energy: -34.228528 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -103.175989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.175989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.175989 (E_RNA) where: Base-Base interactions energy: -69.309 where: short stacking energy: -28.403 Base-Backbone interact. energy: -1.017 local terms energy: -32.849898 where: bonds (distance) C4'-P energy: -3.949 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -105.079247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.120319 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -30.918 Base-Backbone interact. energy: -0.937 local terms energy: -34.863537 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -6.249 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -98.808212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.808212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.808212 (E_RNA) where: Base-Base interactions energy: -63.482 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.006 local terms energy: -35.320279 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 1.150000 Total energy: -100.058058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.060358 (E_RNA) where: Base-Base interactions energy: -66.981 where: short stacking energy: -28.085 Base-Backbone interact. energy: 0.257 local terms energy: -33.336368 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -97.426793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.426793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.436945 (E_RNA) where: Base-Base interactions energy: -63.760 where: short stacking energy: -24.361 Base-Backbone interact. energy: -0.624 local terms energy: -33.052692 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -96.908239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.916610 (E_RNA) where: Base-Base interactions energy: -62.944 where: short stacking energy: -26.897 Base-Backbone interact. energy: -0.519 local terms energy: -33.453172 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -6.335 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: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -94.774706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.774706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.903689 (E_RNA) where: Base-Base interactions energy: -59.793 where: short stacking energy: -28.114 Base-Backbone interact. energy: -0.009 local terms energy: -35.100809 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -5.192 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -93.348134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.348134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361594 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.030 local terms energy: -29.388671 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -4.146 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -108.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.794707 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -31.729 Base-Backbone interact. energy: -1.129 local terms energy: -34.991047 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.083 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -104.480244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480244 (E_RNA) where: Base-Base interactions energy: -68.530 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.218 local terms energy: -35.732749 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -3.453 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -106.159570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.159570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.193209 (E_RNA) where: Base-Base interactions energy: -72.572 where: short stacking energy: -31.136 Base-Backbone interact. energy: -1.002 local terms energy: -32.619474 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -5.900 flat angles C4'-P-C4' energy: -7.588 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -7.967 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: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -107.756612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.756612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.756612 (E_RNA) where: Base-Base interactions energy: -69.258 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.988 local terms energy: -37.511317 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.197 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -108.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.124892 (E_RNA) where: Base-Base interactions energy: -69.431 where: short stacking energy: -24.623 Base-Backbone interact. energy: -0.813 local terms energy: -37.880838 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -99.533266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.533266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.544664 (E_RNA) where: Base-Base interactions energy: -70.396 where: short stacking energy: -25.634 Base-Backbone interact. energy: -0.000 local terms energy: -29.148180 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -2.838 flat angles C4'-P-C4' energy: -6.382 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -96.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.389091 (E_RNA) where: Base-Base interactions energy: -63.799 where: short stacking energy: -27.420 Base-Backbone interact. energy: -0.011 local terms energy: -32.578535 where: bonds (distance) C4'-P energy: -6.507 bonds (distance) P-C4' energy: -7.091 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -91.299172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.299172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.300102 (E_RNA) where: Base-Base interactions energy: -60.682 where: short stacking energy: -24.039 Base-Backbone interact. energy: 1.433 local terms energy: -32.051705 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -5.651 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -6.132 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: 85 Temperature: 1.300000 Total energy: -99.441157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.441157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.487463 (E_RNA) where: Base-Base interactions energy: -69.130 where: short stacking energy: -27.251 Base-Backbone interact. energy: -1.395 local terms energy: -28.963079 where: bonds (distance) C4'-P energy: -4.739 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -5.599 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -6.411 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -94.373378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373378 (E_RNA) where: Base-Base interactions energy: -60.772 where: short stacking energy: -20.942 Base-Backbone interact. energy: -0.347 local terms energy: -33.254703 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -108.133033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.133033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.169378 (E_RNA) where: Base-Base interactions energy: -73.262 where: short stacking energy: -29.658 Base-Backbone interact. energy: 0.152 local terms energy: -35.059659 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -7.834 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -107.303080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.303080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.303080 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -28.303 Base-Backbone interact. energy: -1.191 local terms energy: -37.801328 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: -0.000 (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: 86 Temperature: 1.000000 Total energy: -106.112685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.112685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.112685 (E_RNA) where: Base-Base interactions energy: -67.280 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.167 local terms energy: -38.665983 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -100.022005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.022005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.136392 (E_RNA) where: Base-Base interactions energy: -65.524 where: short stacking energy: -26.460 Base-Backbone interact. energy: -1.481 local terms energy: -33.131896 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -6.910 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: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -103.545988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.545988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.545988 (E_RNA) where: Base-Base interactions energy: -72.009 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.990 local terms energy: -30.547621 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -5.827 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -9.103 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -95.180247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.180247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235077 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.991 local terms energy: -27.481111 where: bonds (distance) C4'-P energy: -7.166 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -4.340 flat angles P-C4'-P energy: 0.806 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -103.243864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.243864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255423 (E_RNA) where: Base-Base interactions energy: -66.776 where: short stacking energy: -25.302 Base-Backbone interact. energy: -0.002 local terms energy: -36.476945 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -92.432464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.432464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.634621 (E_RNA) where: Base-Base interactions energy: -61.790 where: short stacking energy: -25.122 Base-Backbone interact. energy: -0.948 local terms energy: -29.896536 where: bonds (distance) C4'-P energy: -4.173 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -4.899 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -92.898424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.898424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.941722 (E_RNA) where: Base-Base interactions energy: -61.210 where: short stacking energy: -21.044 Base-Backbone interact. energy: -0.075 local terms energy: -31.656609 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -5.730 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -88.756245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.756245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.835944 (E_RNA) where: Base-Base interactions energy: -56.790 where: short stacking energy: -22.835 Base-Backbone interact. energy: -0.003 local terms energy: -32.043307 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -5.228 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -4.037 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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -105.438637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.438637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.438637 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -30.218 Base-Backbone interact. energy: -0.489 local terms energy: -35.121914 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -102.696573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.696573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.715688 (E_RNA) where: Base-Base interactions energy: -69.723 where: short stacking energy: -26.031 Base-Backbone interact. energy: -0.656 local terms energy: -32.336733 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.153 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -105.768081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.768081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.768081 (E_RNA) where: Base-Base interactions energy: -72.823 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.002 local terms energy: -32.943178 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -105.310367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310367 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -30.523 Base-Backbone interact. energy: -1.379 local terms energy: -33.743512 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.551 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -99.461233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.461233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.555455 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -24.201 Base-Backbone interact. energy: -0.001 local terms energy: -34.428163 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: -8.960 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: 87 Temperature: 1.150000 Total energy: -105.041063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041063 (E_RNA) where: Base-Base interactions energy: -71.711 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.624 local terms energy: -32.705780 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.177 flat angles C4'-P-C4' energy: -5.841 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.200000 Total energy: -98.038000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.038000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.120995 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -25.741 Base-Backbone interact. energy: -0.409 local terms energy: -30.819026 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -5.446 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -6.589 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -96.203572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.203572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.203572 (E_RNA) where: Base-Base interactions energy: -64.344 where: short stacking energy: -24.930 Base-Backbone interact. energy: -0.042 local terms energy: -31.817069 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -7.195 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -97.506623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.506623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.506623 (E_RNA) where: Base-Base interactions energy: -66.687 where: short stacking energy: -27.991 Base-Backbone interact. energy: -1.562 local terms energy: -29.258178 where: bonds (distance) C4'-P energy: -2.057 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -88.758982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.758982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.989985 (E_RNA) where: Base-Base interactions energy: -57.246 where: short stacking energy: -24.706 Base-Backbone interact. energy: -0.023 local terms energy: -31.721008 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -3.524 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -7.646 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -106.899161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.899161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.973773 (E_RNA) where: Base-Base interactions energy: -68.856 where: short stacking energy: -27.366 Base-Backbone interact. energy: -1.341 local terms energy: -36.777002 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -108.699961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.699961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.723721 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -24.430 Base-Backbone interact. energy: -0.025 local terms energy: -36.152578 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -3.535 tors. eta vs tors. theta energy: -7.441 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -104.979018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.979018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.996741 (E_RNA) where: Base-Base interactions energy: -72.333 where: short stacking energy: -29.725 Base-Backbone interact. energy: -0.346 local terms energy: -32.317273 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -4.611 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -7.462 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -102.453804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.668600 (E_RNA) where: Base-Base interactions energy: -68.280 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.000 local terms energy: -34.387803 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.006 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -99.779649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.779649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.779649 (E_RNA) where: Base-Base interactions energy: -64.840 where: short stacking energy: -24.937 Base-Backbone interact. energy: -0.050 local terms energy: -34.889575 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -5.959 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -101.490859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.490859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.490859 (E_RNA) where: Base-Base interactions energy: -68.839 where: short stacking energy: -26.793 Base-Backbone interact. energy: -0.421 local terms energy: -32.230790 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -7.060 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -2.806 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.200000 Total energy: -105.223867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.223867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.440074 (E_RNA) where: Base-Base interactions energy: -68.844 where: short stacking energy: -32.235 Base-Backbone interact. energy: -1.021 local terms energy: -35.575294 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -6.809 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -98.811173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.811173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.044398 (E_RNA) where: Base-Base interactions energy: -64.971 where: short stacking energy: -24.571 Base-Backbone interact. energy: -0.460 local terms energy: -33.613698 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -6.762 flat angles C4'-P-C4' energy: -5.895 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -101.356520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.356520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.369748 (E_RNA) where: Base-Base interactions energy: -69.222 where: short stacking energy: -28.836 Base-Backbone interact. energy: -1.243 local terms energy: -30.905195 where: bonds (distance) C4'-P energy: -5.200 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -85.186202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.186202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.202729 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.681 local terms energy: -30.331869 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -5.833 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -3.725 tors. eta vs tors. theta energy: -6.710 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -108.293697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.293697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.306205 (E_RNA) where: Base-Base interactions energy: -70.711 where: short stacking energy: -26.493 Base-Backbone interact. energy: -0.049 local terms energy: -37.546378 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -102.570372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.570372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.574348 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.597 local terms energy: -32.409200 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -4.772 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -106.161593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.161593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.190976 (E_RNA) where: Base-Base interactions energy: -73.731 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.766 local terms energy: -31.693926 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -101.349194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.349194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.353377 (E_RNA) where: Base-Base interactions energy: -71.099 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.002 local terms energy: -30.251918 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.204 flat angles C4'-P-C4' energy: -5.272 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -6.361 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: 89 Temperature: 1.100000 Total energy: -97.039183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.039183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.039183 (E_RNA) where: Base-Base interactions energy: -63.479 where: short stacking energy: -24.632 Base-Backbone interact. energy: -0.352 local terms energy: -33.208356 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.335 flat angles P-C4'-P energy: -2.666 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -97.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.813311 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -28.974 Base-Backbone interact. energy: -0.249 local terms energy: -30.132062 where: bonds (distance) C4'-P energy: -3.995 bonds (distance) P-C4' energy: -6.471 flat angles C4'-P-C4' energy: -5.525 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -99.385469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.385469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.385469 (E_RNA) where: Base-Base interactions energy: -65.446 where: short stacking energy: -25.049 Base-Backbone interact. energy: -0.722 local terms energy: -33.217018 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -7.992 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -88.963174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.963174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.318197 (E_RNA) where: Base-Base interactions energy: -57.731 where: short stacking energy: -23.732 Base-Backbone interact. energy: -0.049 local terms energy: -31.538348 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.355 (S_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: -95.454175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.454175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.454175 (E_RNA) where: Base-Base interactions energy: -61.538 where: short stacking energy: -23.457 Base-Backbone interact. energy: -1.737 local terms energy: -32.179020 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -6.122 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -80.082045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.082045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.604754 (E_RNA) where: Base-Base interactions energy: -55.350 where: short stacking energy: -19.612 Base-Backbone interact. energy: -0.199 local terms energy: -25.055898 where: bonds (distance) C4'-P energy: -2.873 bonds (distance) P-C4' energy: -5.057 flat angles C4'-P-C4' energy: -5.410 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -109.604883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.604883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.604883 (E_RNA) where: Base-Base interactions energy: -71.558 where: short stacking energy: -30.005 Base-Backbone interact. energy: -1.961 local terms energy: -36.085657 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: -0.000 (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: 90 Temperature: 0.950000 Total energy: -111.588393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.588393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.601424 (E_RNA) where: Base-Base interactions energy: -73.959 where: short stacking energy: -29.702 Base-Backbone interact. energy: -1.011 local terms energy: -36.632037 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -102.775757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.775757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.856877 (E_RNA) where: Base-Base interactions energy: -67.760 where: short stacking energy: -27.215 Base-Backbone interact. energy: -1.137 local terms energy: -33.959430 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.023 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -5.919 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -107.440096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.485994 (E_RNA) where: Base-Base interactions energy: -66.969 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.031 local terms energy: -40.486363 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -101.147762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.147762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.238682 (E_RNA) where: Base-Base interactions energy: -68.764 where: short stacking energy: -27.714 Base-Backbone interact. energy: -0.013 local terms energy: -32.462382 where: bonds (distance) C4'-P energy: -6.609 bonds (distance) P-C4' energy: -5.895 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -102.186672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.211924 (E_RNA) where: Base-Base interactions energy: -68.088 where: short stacking energy: -27.813 Base-Backbone interact. energy: -0.480 local terms energy: -33.644402 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -6.588 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -1.793 tors. eta vs tors. theta energy: -8.763 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -99.277264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.277264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.287656 (E_RNA) where: Base-Base interactions energy: -71.052 where: short stacking energy: -28.629 Base-Backbone interact. energy: -0.052 local terms energy: -28.183403 where: bonds (distance) C4'-P energy: -5.302 bonds (distance) P-C4' energy: -5.101 flat angles C4'-P-C4' energy: -4.994 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -91.770848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.770848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.916982 (E_RNA) where: Base-Base interactions energy: -65.314 where: short stacking energy: -23.747 Base-Backbone interact. energy: -0.512 local terms energy: -26.090119 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: 0.346 tors. eta vs tors. theta energy: -3.768 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -98.204012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.204012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.204012 (E_RNA) where: Base-Base interactions energy: -62.949 where: short stacking energy: -22.682 Base-Backbone interact. energy: -1.046 local terms energy: -34.209554 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: -0.000 (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: 90 Temperature: 1.350000 Total energy: -87.234955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.234955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.262926 (E_RNA) where: Base-Base interactions energy: -57.786 where: short stacking energy: -24.368 Base-Backbone interact. energy: -0.005 local terms energy: -29.471589 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -2.943 tors. eta vs tors. theta energy: -3.525 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -108.075847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.075847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.090846 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -31.017 Base-Backbone interact. energy: -0.490 local terms energy: -37.191824 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.338 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -106.733446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.733446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.739593 (E_RNA) where: Base-Base interactions energy: -72.795 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.001 local terms energy: -33.944027 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.236 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -103.545570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.545570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.584119 (E_RNA) where: Base-Base interactions energy: -66.374 where: short stacking energy: -24.883 Base-Backbone interact. energy: -1.133 local terms energy: -36.077189 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -100.186514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.186514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293723 (E_RNA) where: Base-Base interactions energy: -66.192 where: short stacking energy: -26.431 Base-Backbone interact. energy: -0.417 local terms energy: -33.684479 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -6.524 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -103.129218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.129218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.171662 (E_RNA) where: Base-Base interactions energy: -70.070 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.963 local terms energy: -32.137976 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -3.374 flat angles C4'-P-C4' energy: -6.605 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -99.077288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.077288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.132861 (E_RNA) where: Base-Base interactions energy: -66.006 where: short stacking energy: -27.417 Base-Backbone interact. energy: -0.681 local terms energy: -32.446488 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -4.578 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -95.719608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.774068 (E_RNA) where: Base-Base interactions energy: -63.650 where: short stacking energy: -24.047 Base-Backbone interact. energy: -0.182 local terms energy: -31.942156 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.390 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -7.242 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -97.434259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.434259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.434259 (E_RNA) where: Base-Base interactions energy: -65.310 where: short stacking energy: -24.788 Base-Backbone interact. energy: -0.938 local terms energy: -31.185595 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -8.203 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: -0.000 (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: 91 Temperature: 1.300000 Total energy: -90.474342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.474342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.474342 (E_RNA) where: Base-Base interactions energy: -64.219 where: short stacking energy: -25.585 Base-Backbone interact. energy: -0.486 local terms energy: -25.769611 where: bonds (distance) C4'-P energy: -5.051 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -6.247 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -4.303 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -98.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.040757 (E_RNA) where: Base-Base interactions energy: -68.285 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.745 local terms energy: -30.011314 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -5.945 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -1.228 tors. eta vs tors. theta energy: -7.297 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: 92 Temperature: 0.900000 Total energy: -106.510853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.510853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.606123 (E_RNA) where: Base-Base interactions energy: -68.885 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.994 local terms energy: -36.726520 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -110.053188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.053188 (E_RNA) where: Base-Base interactions energy: -71.429 where: short stacking energy: -29.226 Base-Backbone interact. energy: -1.052 local terms energy: -37.572078 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -104.332188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.332188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.429450 (E_RNA) where: Base-Base interactions energy: -68.946 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.000 local terms energy: -35.483158 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -7.615 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -105.077835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.077835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.090351 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -29.420 Base-Backbone interact. energy: -0.020 local terms energy: -36.852041 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -103.086337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.086337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090362 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -28.496 Base-Backbone interact. energy: -1.381 local terms energy: -30.452787 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -3.047 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -8.739 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -101.334765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.334765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.362819 (E_RNA) where: Base-Base interactions energy: -66.270 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.126 local terms energy: -34.967004 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -5.937 flat angles C4'-P-C4' energy: -8.962 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -96.518611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.518611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.529491 (E_RNA) where: Base-Base interactions energy: -63.028 where: short stacking energy: -23.052 Base-Backbone interact. energy: -0.473 local terms energy: -33.027971 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -5.879 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -93.311487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.311487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.377748 (E_RNA) where: Base-Base interactions energy: -64.072 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.000 local terms energy: -29.305227 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.527 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -1.321 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -99.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.233926 (E_RNA) where: Base-Base interactions energy: -67.666 where: short stacking energy: -26.694 Base-Backbone interact. energy: -1.105 local terms energy: -30.462915 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -5.174 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -90.951975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.956665 (E_RNA) where: Base-Base interactions energy: -56.735 where: short stacking energy: -20.807 Base-Backbone interact. energy: -0.062 local terms energy: -34.159253 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -1.554 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -108.571989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.571989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.580407 (E_RNA) where: Base-Base interactions energy: -69.497 where: short stacking energy: -30.011 Base-Backbone interact. energy: -1.144 local terms energy: -37.938602 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -103.367740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.367740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.391316 (E_RNA) where: Base-Base interactions energy: -66.853 where: short stacking energy: -31.203 Base-Backbone interact. energy: -0.004 local terms energy: -36.534475 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -5.776 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -107.140571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.140571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.155511 (E_RNA) where: Base-Base interactions energy: -70.311 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.001 local terms energy: -36.842729 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -5.157 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -10.093 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -103.838866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.838866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.962976 (E_RNA) where: Base-Base interactions energy: -69.334 where: short stacking energy: -29.780 Base-Backbone interact. energy: -0.294 local terms energy: -34.334705 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -4.902 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -103.750488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.750488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.776410 (E_RNA) where: Base-Base interactions energy: -70.739 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.004 local terms energy: -33.033279 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -6.633 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -98.939235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.939235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.939235 (E_RNA) where: Base-Base interactions energy: -63.684 where: short stacking energy: -26.185 Base-Backbone interact. energy: -0.216 local terms energy: -35.038935 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.200000 Total energy: -97.501009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.501009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.596309 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -21.886 Base-Backbone interact. energy: -0.451 local terms energy: -33.754760 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -99.052414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.052414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.126808 (E_RNA) where: Base-Base interactions energy: -66.297 where: short stacking energy: -27.020 Base-Backbone interact. energy: -1.774 local terms energy: -31.055796 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -93.047554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.047554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.047794 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -20.745 Base-Backbone interact. energy: -0.002 local terms energy: -28.671336 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -4.558 flat angles P-C4'-P energy: -2.528 tors. eta vs tors. theta energy: -5.425 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -86.562382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.562382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.834273 (E_RNA) where: Base-Base interactions energy: -65.193 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.114 local terms energy: -21.527529 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -6.494 flat angles P-C4'-P energy: 4.662 tors. eta vs tors. theta energy: -5.063 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -107.244184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.244184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.245073 (E_RNA) where: Base-Base interactions energy: -68.555 where: short stacking energy: -33.780 Base-Backbone interact. energy: 0.076 local terms energy: -38.766080 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -107.556844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.556844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578928 (E_RNA) where: Base-Base interactions energy: -72.022 where: short stacking energy: -31.834 Base-Backbone interact. energy: -0.457 local terms energy: -35.100057 where: bonds (distance) C4'-P energy: -5.319 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -8.583 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -103.855197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.855197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.861112 (E_RNA) where: Base-Base interactions energy: -69.667 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.001 local terms energy: -34.193979 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -1.741 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -100.132756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.132756 (E_RNA) where: Base-Base interactions energy: -69.814 where: short stacking energy: -27.837 Base-Backbone interact. energy: 0.095 local terms energy: -30.413301 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: -0.000 (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: 94 Temperature: 1.100000 Total energy: -99.054187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.054187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.122018 (E_RNA) where: Base-Base interactions energy: -63.683 where: short stacking energy: -25.829 Base-Backbone interact. energy: 0.200 local terms energy: -35.638947 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -100.145224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.145224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.170108 (E_RNA) where: Base-Base interactions energy: -64.680 where: short stacking energy: -27.381 Base-Backbone interact. energy: -0.120 local terms energy: -35.370588 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -96.085848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.085848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.085848 (E_RNA) where: Base-Base interactions energy: -62.024 where: short stacking energy: -25.620 Base-Backbone interact. energy: -0.281 local terms energy: -33.781541 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: -0.000 (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: 94 Temperature: 1.250000 Total energy: -98.858384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.858384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.004895 (E_RNA) where: Base-Base interactions energy: -64.307 where: short stacking energy: -26.911 Base-Backbone interact. energy: -1.189 local terms energy: -33.508279 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -6.496 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -92.062620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.062620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.136702 (E_RNA) where: Base-Base interactions energy: -65.760 where: short stacking energy: -25.800 Base-Backbone interact. energy: -0.092 local terms energy: -26.284398 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -3.705 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -4.897 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: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -96.896059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.896059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.997554 (E_RNA) where: Base-Base interactions energy: -68.362 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.001 local terms energy: -28.634491 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -0.447 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -107.923241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.923241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953372 (E_RNA) where: Base-Base interactions energy: -71.957 where: short stacking energy: -29.243 Base-Backbone interact. energy: -0.001 local terms energy: -35.995241 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -1.472 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -106.174034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.174034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.174034 (E_RNA) where: Base-Base interactions energy: -66.751 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.034 local terms energy: -39.389817 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.789 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -8.751 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -105.430630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.430630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.430630 (E_RNA) where: Base-Base interactions energy: -70.633 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.006 local terms energy: -34.792044 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -5.910 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -105.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.413390 (E_RNA) where: Base-Base interactions energy: -70.735 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.142 local terms energy: -34.537157 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -104.749515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.749515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.749515 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.131 local terms energy: -32.093811 where: bonds (distance) C4'-P energy: -4.016 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -7.411 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -101.710662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.710662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.710662 (E_RNA) where: Base-Base interactions energy: -66.033 where: short stacking energy: -25.854 Base-Backbone interact. energy: -1.015 local terms energy: -34.662068 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -6.946 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -9.428 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -95.589215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.589215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.597841 (E_RNA) where: Base-Base interactions energy: -64.437 where: short stacking energy: -26.729 Base-Backbone interact. energy: -1.286 local terms energy: -29.874939 where: bonds (distance) C4'-P energy: -4.844 bonds (distance) P-C4' energy: -6.202 flat angles C4'-P-C4' energy: -6.403 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -90.028139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.028139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.160572 (E_RNA) where: Base-Base interactions energy: -64.649 where: short stacking energy: -28.262 Base-Backbone interact. energy: -0.243 local terms energy: -25.269069 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -4.358 flat angles C4'-P-C4' energy: -3.595 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -93.162489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.162489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.215974 (E_RNA) where: Base-Base interactions energy: -60.623 where: short stacking energy: -25.035 Base-Backbone interact. energy: -0.001 local terms energy: -32.592624 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -6.017 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -92.091014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.091014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.694056 (E_RNA) where: Base-Base interactions energy: -58.309 where: short stacking energy: -23.264 Base-Backbone interact. energy: -1.025 local terms energy: -33.359613 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.603 (S_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: -107.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.841755 (E_RNA) where: Base-Base interactions energy: -71.485 where: short stacking energy: -30.848 Base-Backbone interact. energy: -0.034 local terms energy: -36.323248 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.656 flat angles C4'-P-C4' energy: -8.480 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -105.877879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.877879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.902189 (E_RNA) where: Base-Base interactions energy: -70.865 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.612 local terms energy: -34.425540 where: bonds (distance) C4'-P energy: -7.592 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -4.965 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: 96 Temperature: 1.000000 Total energy: -103.814424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.814424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.848929 (E_RNA) where: Base-Base interactions energy: -69.851 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.201 local terms energy: -33.796966 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.327 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -107.738518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.738518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738518 (E_RNA) where: Base-Base interactions energy: -73.045 where: short stacking energy: -29.401 Base-Backbone interact. energy: -0.047 local terms energy: -34.646771 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -98.804639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.804639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.804639 (E_RNA) where: Base-Base interactions energy: -66.664 where: short stacking energy: -24.560 Base-Backbone interact. energy: -1.561 local terms energy: -30.580393 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -99.129009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.129009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.130165 (E_RNA) where: Base-Base interactions energy: -63.593 where: short stacking energy: -22.015 Base-Backbone interact. energy: -0.024 local terms energy: -35.513229 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -5.383 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -100.488799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.488799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.549251 (E_RNA) where: Base-Base interactions energy: -63.258 where: short stacking energy: -25.549 Base-Backbone interact. energy: -2.412 local terms energy: -34.878632 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -7.467 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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -94.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.113798 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -27.127 Base-Backbone interact. energy: -0.421 local terms energy: -29.581646 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -6.124 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -1.035 tors. eta vs tors. theta energy: -9.139 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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -94.880654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.880654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.899385 (E_RNA) where: Base-Base interactions energy: -64.894 where: short stacking energy: -29.510 Base-Backbone interact. energy: -1.295 local terms energy: -28.711298 where: bonds (distance) C4'-P energy: -6.834 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -1.306 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -90.440420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.440420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.444688 (E_RNA) where: Base-Base interactions energy: -59.519 where: short stacking energy: -28.109 Base-Backbone interact. energy: -0.762 local terms energy: -30.163574 where: bonds (distance) C4'-P energy: -5.134 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -6.315 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -7.306 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -107.207966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.207966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.207966 (E_RNA) where: Base-Base interactions energy: -72.169 where: short stacking energy: -26.286 Base-Backbone interact. energy: -0.777 local terms energy: -34.262176 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -5.742 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -109.761548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.761548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.768864 (E_RNA) where: Base-Base interactions energy: -72.893 where: short stacking energy: -30.474 Base-Backbone interact. energy: -2.027 local terms energy: -34.848678 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.096 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -99.273331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.273331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.300513 (E_RNA) where: Base-Base interactions energy: -64.233 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.623 local terms energy: -34.443958 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -102.423234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.423234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.423234 (E_RNA) where: Base-Base interactions energy: -66.892 where: short stacking energy: -29.073 Base-Backbone interact. energy: -1.807 local terms energy: -33.724859 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.772 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -2.684 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -100.822553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.822553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.026657 (E_RNA) where: Base-Base interactions energy: -62.480 where: short stacking energy: -21.729 Base-Backbone interact. energy: -1.132 local terms energy: -37.414603 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.220 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -104.616876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.616876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693199 (E_RNA) where: Base-Base interactions energy: -67.772 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.469 local terms energy: -36.452586 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -102.730623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.730623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.740298 (E_RNA) where: Base-Base interactions energy: -71.492 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.019 local terms energy: -31.229343 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -7.444 flat angles P-C4'-P energy: -3.128 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -92.308273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.308273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.469052 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -19.494 Base-Backbone interact. energy: 0.017 local terms energy: -34.367928 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.618 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -88.449641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.449641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466494 (E_RNA) where: Base-Base interactions energy: -59.437 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.008 local terms energy: -29.022024 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -6.550 flat angles C4'-P-C4' energy: -5.606 flat angles P-C4'-P energy: -2.208 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -85.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.637782 (E_RNA) where: Base-Base interactions energy: -57.459 where: short stacking energy: -24.153 Base-Backbone interact. energy: -0.001 local terms energy: -28.178106 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -0.314 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -104.312100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.312100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.379229 (E_RNA) where: Base-Base interactions energy: -71.556 where: short stacking energy: -27.918 Base-Backbone interact. energy: -0.729 local terms energy: -32.094459 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -1.049 tors. eta vs tors. theta energy: -7.176 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -105.692997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.692997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.694451 (E_RNA) where: Base-Base interactions energy: -70.135 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.065 local terms energy: -35.495087 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -8.671 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -102.646601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.646601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.698018 (E_RNA) where: Base-Base interactions energy: -69.258 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.585 local terms energy: -32.854489 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.083 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -4.631 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -99.479682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.479682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.687595 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -26.818 Base-Backbone interact. energy: -0.010 local terms energy: -33.969095 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -2.660 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -103.956323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.956323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.956682 (E_RNA) where: Base-Base interactions energy: -70.737 where: short stacking energy: -27.052 Base-Backbone interact. energy: -1.649 local terms energy: -31.569994 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -5.847 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -4.072 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -94.248916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.248916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.248916 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -24.819 Base-Backbone interact. energy: -0.033 local terms energy: -28.823791 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -5.472 flat angles C4'-P-C4' energy: -6.269 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 1.200000 Total energy: -95.321808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.321808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.370117 (E_RNA) where: Base-Base interactions energy: -64.878 where: short stacking energy: -26.104 Base-Backbone interact. energy: -0.369 local terms energy: -30.123059 where: bonds (distance) C4'-P energy: -5.875 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -3.030 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -96.343148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.343148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.345547 (E_RNA) where: Base-Base interactions energy: -62.225 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.940 local terms energy: -33.180153 where: bonds (distance) C4'-P energy: -5.757 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -98.334092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.334092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.336368 (E_RNA) where: Base-Base interactions energy: -62.295 where: short stacking energy: -26.419 Base-Backbone interact. energy: -1.151 local terms energy: -34.890545 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -87.814501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.814501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.912931 (E_RNA) where: Base-Base interactions energy: -59.686 where: short stacking energy: -21.957 Base-Backbone interact. energy: -0.012 local terms energy: -28.214293 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -110.356153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.356153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.356153 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -28.686 Base-Backbone interact. energy: -1.525 local terms energy: -36.998195 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -109.364191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.364191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.380671 (E_RNA) where: Base-Base interactions energy: -72.123 where: short stacking energy: -31.830 Base-Backbone interact. energy: -0.121 local terms energy: -37.136555 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -109.562854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.562854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.563201 (E_RNA) where: Base-Base interactions energy: -71.146 where: short stacking energy: -30.218 Base-Backbone interact. energy: -0.000 local terms energy: -38.416377 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -5.333 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -101.693368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.693368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.693368 (E_RNA) where: Base-Base interactions energy: -68.616 where: short stacking energy: -31.679 Base-Backbone interact. energy: -0.011 local terms energy: -33.066259 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 1.100000 Total energy: -100.147681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.147681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.147681 (E_RNA) where: Base-Base interactions energy: -67.439 where: short stacking energy: -27.823 Base-Backbone interact. energy: -0.004 local terms energy: -32.704874 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -5.741 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -5.341 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -95.659274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.659274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.795667 (E_RNA) where: Base-Base interactions energy: -60.385 where: short stacking energy: -19.005 Base-Backbone interact. energy: -1.297 local terms energy: -34.114262 where: bonds (distance) C4'-P energy: -7.310 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -95.615082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.615082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.621903 (E_RNA) where: Base-Base interactions energy: -66.098 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.120 local terms energy: -29.404027 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -4.731 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -99.778836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.778836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.814918 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -29.243 Base-Backbone interact. energy: -0.537 local terms energy: -29.716277 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -6.199 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -2.267 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -92.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.639777 (E_RNA) where: Base-Base interactions energy: -61.210 where: short stacking energy: -24.425 Base-Backbone interact. energy: -1.147 local terms energy: -30.283085 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -4.690 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -89.202003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.202003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.239370 (E_RNA) where: Base-Base interactions energy: -60.556 where: short stacking energy: -23.315 Base-Backbone interact. energy: 1.726 local terms energy: -30.409785 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -4.875 flat angles P-C4'-P energy: -2.430 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -109.071101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.071101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.084357 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -31.137 Base-Backbone interact. energy: -0.838 local terms energy: -34.590938 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -6.552 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: 100 Temperature: 0.950000 Total energy: -107.017118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.017118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.019093 (E_RNA) where: Base-Base interactions energy: -69.534 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.193 local terms energy: -37.292646 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -103.740374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.740374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.740374 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.007 local terms energy: -35.245598 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -102.889755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.889755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.902987 (E_RNA) where: Base-Base interactions energy: -73.858 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.012 local terms energy: -29.032597 where: bonds (distance) C4'-P energy: -2.819 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -97.271386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.271386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.438051 (E_RNA) where: Base-Base interactions energy: -61.535 where: short stacking energy: -23.644 Base-Backbone interact. energy: -0.305 local terms energy: -35.598312 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -94.797823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.797823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.952476 (E_RNA) where: Base-Base interactions energy: -63.989 where: short stacking energy: -20.939 Base-Backbone interact. energy: -0.351 local terms energy: -30.612147 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -1.628 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -98.802704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.802704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.829226 (E_RNA) where: Base-Base interactions energy: -60.615 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.001 local terms energy: -38.213088 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -98.653775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.653775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.687997 (E_RNA) where: Base-Base interactions energy: -65.896 where: short stacking energy: -27.699 Base-Backbone interact. energy: -0.253 local terms energy: -32.538917 where: bonds (distance) C4'-P energy: -4.500 bonds (distance) P-C4' energy: -6.607 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -9.231 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: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -90.525997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.525997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.545215 (E_RNA) where: Base-Base interactions energy: -61.099 where: short stacking energy: -21.343 Base-Backbone interact. energy: -1.336 local terms energy: -28.110774 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -4.365 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -89.230869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.230869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.240417 (E_RNA) where: Base-Base interactions energy: -57.568 where: short stacking energy: -24.650 Base-Backbone interact. energy: -0.283 local terms energy: -31.389550 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -108.727419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.727419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.760208 (E_RNA) where: Base-Base interactions energy: -74.091 where: short stacking energy: -30.693 Base-Backbone interact. energy: -0.413 local terms energy: -34.256955 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -5.777 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -7.967 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: 101 Temperature: 0.950000 Total energy: -105.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.016779 (E_RNA) where: Base-Base interactions energy: -66.886 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.571 local terms energy: -38.559937 where: bonds (distance) C4'-P energy: -6.259 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -103.290998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.620410 (E_RNA) where: Base-Base interactions energy: -66.912 where: short stacking energy: -27.130 Base-Backbone interact. energy: -1.412 local terms energy: -35.295946 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -7.994 flat angles C4'-P-C4' energy: -6.469 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -104.621203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.621203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.621203 (E_RNA) where: Base-Base interactions energy: -67.162 where: short stacking energy: -26.924 Base-Backbone interact. energy: -0.023 local terms energy: -37.435511 where: bonds (distance) C4'-P energy: -6.528 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -9.192 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -99.385076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.385076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.385076 (E_RNA) where: Base-Base interactions energy: -66.383 where: short stacking energy: -32.419 Base-Backbone interact. energy: -0.004 local terms energy: -32.998289 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -97.645546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.645546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.923851 (E_RNA) where: Base-Base interactions energy: -64.221 where: short stacking energy: -27.598 Base-Backbone interact. energy: -0.880 local terms energy: -32.822812 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -94.666054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.666054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.728638 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -29.096 Base-Backbone interact. energy: -0.013 local terms energy: -33.756403 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -93.219031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.219031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.219031 (E_RNA) where: Base-Base interactions energy: -59.881 where: short stacking energy: -20.932 Base-Backbone interact. energy: -0.251 local terms energy: -33.087352 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: -0.000 (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: 101 Temperature: 1.300000 Total energy: -88.468258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.468258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.618705 (E_RNA) where: Base-Base interactions energy: -57.457 where: short stacking energy: -21.431 Base-Backbone interact. energy: -0.016 local terms energy: -31.145575 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -4.260 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -88.905002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.905002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.905002 (E_RNA) where: Base-Base interactions energy: -57.945 where: short stacking energy: -21.233 Base-Backbone interact. energy: -0.218 local terms energy: -30.741450 where: bonds (distance) C4'-P energy: -5.117 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.038 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1407576 moves confirmed later: 1583892 all moves confirmed: 2991468 percent of confirmed moves: 1.869668 current total energy: -101.543588 recalc. total energy: -101.543588 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1355282 moves confirmed later: 1532194 all moves confirmed: 2887476 percent of confirmed moves: 1.804672 current total energy: -88.664814 recalc. total energy: -88.664814 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1281488 moves confirmed later: 1430570 all moves confirmed: 2712058 percent of confirmed moves: 1.695036 current total energy: -83.243848 recalc. total energy: -83.243848 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1236450 moves confirmed later: 1381187 all moves confirmed: 2617637 percent of confirmed moves: 1.636023 current total energy: -86.947355 recalc. total energy: -86.947355 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1283451 moves confirmed later: 1433410 all moves confirmed: 2716861 percent of confirmed moves: 1.698038 current total energy: -83.668458 recalc. total energy: -83.668458 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1355565 moves confirmed later: 1524208 all moves confirmed: 2879773 percent of confirmed moves: 1.799858 current total energy: -61.060170 recalc. total energy: -61.060170 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1275412 moves confirmed later: 1428976 all moves confirmed: 2704388 percent of confirmed moves: 1.690243 current total energy: -60.590621 recalc. total energy: -60.590621 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1357860 moves confirmed later: 1524983 all moves confirmed: 2882843 percent of confirmed moves: 1.801777 current total energy: -48.155669 recalc. total energy: -48.155669 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1326483 moves confirmed later: 1487449 all moves confirmed: 2813932 percent of confirmed moves: 1.758708 current total energy: -54.740343 recalc. total energy: -54.740343 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1357420 moves confirmed later: 1516971 all moves confirmed: 2874391 percent of confirmed moves: 1.796494 current total energy: -38.140698 recalc. total energy: -38.140698 out arg RESULTS//1/Tetraloop_10_steps-d2dda650_01 Time of doing 1600000 iterations: 146.151 seconds