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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/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-a4f7c911/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-a4f7c911/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 10 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539456 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.005 local terms energy: -34.327659 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080997 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.846 local terms energy: -35.656915 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -94.636639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.667933 (E_RNA) where: Base-Base interactions energy: -61.959 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.624 local terms energy: -32.085000 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -6.735 flat angles C4'-P-C4' energy: -6.902 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -87.440096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.715695 (E_RNA) where: Base-Base interactions energy: -54.250 where: short stacking energy: -22.586 Base-Backbone interact. energy: -1.085 local terms energy: -32.381232 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -5.408 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407150 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.345 local terms energy: -30.305013 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078905 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.040 local terms energy: -35.886194 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583118 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.016 local terms energy: -38.541871 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.525677 (E_RNA) where: Base-Base interactions energy: -67.311 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.002 local terms energy: -32.212397 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -7.365 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351240 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.013 local terms energy: -29.805887 where: bonds (distance) C4'-P energy: -4.971 bonds (distance) P-C4' energy: -6.127 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -95.507546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525423 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -20.867 Base-Backbone interact. energy: -0.359 local terms energy: -33.011619 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.619 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -95.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023963 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -23.597 Base-Backbone interact. energy: -0.173 local terms energy: -30.886695 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -4.990 flat angles C4'-P-C4' energy: -5.480 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.417406 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -22.179 Base-Backbone interact. energy: -0.137 local terms energy: -34.436138 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.749475 (E_RNA) where: Base-Base interactions energy: -57.099 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.104 local terms energy: -28.546585 where: bonds (distance) C4'-P energy: -3.337 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -98.139362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139362 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.004 local terms energy: -33.351926 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -100.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399569 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.915 local terms energy: -36.394526 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -101.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874242 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -29.019 Base-Backbone interact. energy: -0.747 local terms energy: -32.514234 where: bonds (distance) C4'-P energy: -3.299 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.413 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -94.497785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.652563 (E_RNA) where: Base-Base interactions energy: -60.710 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.089 local terms energy: -33.853069 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -95.856165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957414 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -31.314 Base-Backbone interact. energy: -1.632 local terms energy: -28.731398 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -5.796 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.724580 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -26.349 Base-Backbone interact. energy: 0.277 local terms energy: -25.717234 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.843827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843827 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -31.673 Base-Backbone interact. energy: -1.054 local terms energy: -36.218073 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -96.743871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.759028 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.011 local terms energy: -33.333025 where: bonds (distance) C4'-P energy: -4.512 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315499 (E_RNA) where: Base-Base interactions energy: -72.555 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.001 local terms energy: -33.759670 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969821 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.401 local terms energy: -34.590179 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -96.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.863764 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.317 local terms energy: -34.300542 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.089113 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -28.498 Base-Backbone interact. energy: -1.910 local terms energy: -31.343059 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -97.573501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.591799 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -21.931 Base-Backbone interact. energy: -0.641 local terms energy: -36.345508 where: bonds (distance) C4'-P energy: -6.520 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027263 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.718 local terms energy: -29.663542 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -93.442853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.442853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.514786 (E_RNA) where: Base-Base interactions energy: -65.324 where: short stacking energy: -24.789 Base-Backbone interact. energy: -0.693 local terms energy: -27.497254 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -4.875 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -83.583499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.643581 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.515 local terms energy: -26.449714 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -4.296 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -109.394875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.394875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403776 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -27.802 Base-Backbone interact. energy: -1.638 local terms energy: -36.705088 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -96.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.046330 (E_RNA) where: Base-Base interactions energy: -61.601 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.008 local terms energy: -35.437793 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -101.558083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.558083 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -28.565 Base-Backbone interact. energy: 0.782 local terms energy: -30.833228 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602295 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.093 local terms energy: -35.472979 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -102.470874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.470874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474700 (E_RNA) where: Base-Base interactions energy: -68.069 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.014 local terms energy: -34.391716 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -97.330147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.365849 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -23.045 Base-Backbone interact. energy: -1.843 local terms energy: -33.204277 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -97.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.015916 (E_RNA) where: Base-Base interactions energy: -62.177 where: short stacking energy: -22.888 Base-Backbone interact. energy: -0.731 local terms energy: -34.108328 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -94.629925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.685213 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -22.739 Base-Backbone interact. energy: -0.048 local terms energy: -32.469648 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.212745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.349246 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -17.425 Base-Backbone interact. energy: -0.156 local terms energy: -31.014161 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844521 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.157 local terms energy: -35.756442 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -106.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853901 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -30.885 Base-Backbone interact. energy: -1.242 local terms energy: -34.009464 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -107.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.614855 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -29.991 Base-Backbone interact. energy: -1.441 local terms energy: -37.793075 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -97.589649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.665223 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.017 local terms energy: -36.258594 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -103.148954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.356251 (E_RNA) where: Base-Base interactions energy: -67.877 where: short stacking energy: -30.365 Base-Backbone interact. energy: -0.685 local terms energy: -34.794520 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -3.394 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -7.688 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: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -98.668583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.668583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.668583 (E_RNA) where: Base-Base interactions energy: -64.262 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.359 local terms energy: -34.048245 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.494 flat angles P-C4'-P energy: -2.253 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 1.200000 Total energy: -98.562025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.562025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.607494 (E_RNA) where: Base-Base interactions energy: -66.108 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.148 local terms energy: -32.351127 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.239 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -103.151181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381603 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.908 local terms energy: -36.592338 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -93.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.786842 (E_RNA) where: Base-Base interactions energy: -60.290 where: short stacking energy: -23.111 Base-Backbone interact. energy: -0.062 local terms energy: -33.434738 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -5.177 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -85.894044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.894044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.894044 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -24.684 Base-Backbone interact. energy: -0.106 local terms energy: -24.837766 where: bonds (distance) C4'-P energy: -5.004 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -1.453 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -106.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762082 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.004 local terms energy: -37.322540 where: bonds (distance) C4'-P energy: -6.962 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -101.525675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.525675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525675 (E_RNA) where: Base-Base interactions energy: -68.507 where: short stacking energy: -27.617 Base-Backbone interact. energy: 0.524 local terms energy: -33.542800 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.842 flat angles P-C4'-P energy: -5.028 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: 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: -103.236334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.236334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.385707 (E_RNA) where: Base-Base interactions energy: -69.397 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.453 local terms energy: -33.536195 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.615 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -8.325 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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -98.079399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.079399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.119871 (E_RNA) where: Base-Base interactions energy: -67.468 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.002 local terms energy: -30.649347 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -99.646570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.646570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.687889 (E_RNA) where: Base-Base interactions energy: -63.716 where: short stacking energy: -24.629 Base-Backbone interact. energy: -1.052 local terms energy: -34.920045 where: bonds (distance) C4'-P energy: -7.161 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -89.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.786666 (E_RNA) where: Base-Base interactions energy: -57.322 where: short stacking energy: -20.930 Base-Backbone interact. energy: -0.139 local terms energy: -32.326034 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -89.191857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.191857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.557064 (E_RNA) where: Base-Base interactions energy: -59.411 where: short stacking energy: -27.023 Base-Backbone interact. energy: 0.465 local terms energy: -30.611491 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.136 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -109.360059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.360059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.360059 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.855 local terms energy: -33.135572 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -2.186 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119021 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.216 local terms energy: -31.000618 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -100.175501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.175501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.175501 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.003 local terms energy: -36.428685 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -103.203299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.203299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.302845 (E_RNA) where: Base-Base interactions energy: -66.039 where: short stacking energy: -27.099 Base-Backbone interact. energy: -2.047 local terms energy: -35.217418 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -5.239 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: 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -101.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.677076 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.088 local terms energy: -33.157917 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -95.951719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.951719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.072416 (E_RNA) where: Base-Base interactions energy: -68.336 where: short stacking energy: -26.058 Base-Backbone interact. energy: -0.531 local terms energy: -27.205733 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -6.568 flat angles P-C4'-P energy: -2.496 tors. eta vs tors. theta energy: -5.178 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -95.100713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.255056 (E_RNA) where: Base-Base interactions energy: -62.076 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.686 local terms energy: -32.492607 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -89.164807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.164807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.164807 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -20.980 Base-Backbone interact. energy: -0.820 local terms energy: -26.202015 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -5.147 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -111.109449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.109449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.109449 (E_RNA) where: Base-Base interactions energy: -74.250 where: short stacking energy: -30.700 Base-Backbone interact. energy: -1.711 local terms energy: -35.148968 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: -103.218480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.218480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374041 (E_RNA) where: Base-Base interactions energy: -68.210 where: short stacking energy: -28.273 Base-Backbone interact. energy: -1.066 local terms energy: -34.097550 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -3.375 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -102.794280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.794280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.804412 (E_RNA) where: Base-Base interactions energy: -66.406 where: short stacking energy: -23.674 Base-Backbone interact. energy: -1.392 local terms energy: -35.006533 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -99.761731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.761731 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.306 local terms energy: -30.807300 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -5.054 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -93.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405591 (E_RNA) where: Base-Base interactions energy: -59.613 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.000 local terms energy: -33.792580 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -97.187387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.187387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.266906 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.703 local terms energy: -32.178544 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -4.749 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -90.582183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.582183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.688197 (E_RNA) where: Base-Base interactions energy: -65.729 where: short stacking energy: -27.582 Base-Backbone interact. energy: -0.008 local terms energy: -24.951472 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -2.992 flat angles C4'-P-C4' energy: -4.243 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -5.420 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: 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -106.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.707607 (E_RNA) where: Base-Base interactions energy: -69.939 where: short stacking energy: -28.547 Base-Backbone interact. energy: -1.932 local terms energy: -34.836692 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -5.175 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -104.724631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.724631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.724631 (E_RNA) where: Base-Base interactions energy: -67.652 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.029 local terms energy: -37.043378 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.050000 Total energy: -99.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.455940 (E_RNA) where: Base-Base interactions energy: -65.552 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.009 local terms energy: -33.894480 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -100.274659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.274659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.274659 (E_RNA) where: Base-Base interactions energy: -68.390 where: short stacking energy: -29.468 Base-Backbone interact. energy: -0.513 local terms energy: -31.371701 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -100.729955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.128741 (E_RNA) where: Base-Base interactions energy: -63.845 where: short stacking energy: -27.286 Base-Backbone interact. energy: -0.385 local terms energy: -36.899214 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -93.939716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.939716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027084 (E_RNA) where: Base-Base interactions energy: -62.966 where: short stacking energy: -23.012 Base-Backbone interact. energy: -0.001 local terms energy: -31.060000 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -3.666 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -8.285 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: 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -86.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.885711 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -19.498 Base-Backbone interact. energy: -0.587 local terms energy: -31.043580 where: bonds (distance) C4'-P energy: -4.849 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.980 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -107.248074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248074 (E_RNA) where: Base-Base interactions energy: -69.556 where: short stacking energy: -27.001 Base-Backbone interact. energy: -1.408 local terms energy: -36.283967 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -110.953700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.953700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.953700 (E_RNA) where: Base-Base interactions energy: -72.836 where: short stacking energy: -30.912 Base-Backbone interact. energy: -1.571 local terms energy: -36.546526 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -102.933107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.933107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.933107 (E_RNA) where: Base-Base interactions energy: -68.041 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.532 local terms energy: -34.359567 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -5.167 flat angles C4'-P-C4' energy: -9.394 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -100.845464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.845464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.845464 (E_RNA) where: Base-Base interactions energy: -70.795 where: short stacking energy: -28.431 Base-Backbone interact. energy: -0.036 local terms energy: -30.014456 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.426 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -0.485 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.150000 Total energy: -99.422967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.422967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.431105 (E_RNA) where: Base-Base interactions energy: -63.039 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.899 local terms energy: -35.493890 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.340 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -98.094920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.094920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.244763 (E_RNA) where: Base-Base interactions energy: -64.373 where: short stacking energy: -24.519 Base-Backbone interact. energy: 0.544 local terms energy: -34.415609 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -87.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.468118 (E_RNA) where: Base-Base interactions energy: -58.439 where: short stacking energy: -20.903 Base-Backbone interact. energy: -0.597 local terms energy: -28.432837 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -3.585 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -104.239631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.239631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.264973 (E_RNA) where: Base-Base interactions energy: -69.291 where: short stacking energy: -28.021 Base-Backbone interact. energy: 0.554 local terms energy: -35.528718 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -106.019715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.019715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.019715 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -27.990 Base-Backbone interact. energy: -0.046 local terms energy: -35.455438 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.004 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -3.259 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -105.892869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.892869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.892869 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -31.235 Base-Backbone interact. energy: -0.465 local terms energy: -34.402708 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.410 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -101.102256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.102256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.138980 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -28.826 Base-Backbone interact. energy: -0.733 local terms energy: -32.571742 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -105.003171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.003171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.003171 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.001 local terms energy: -39.176982 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -91.999829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.999829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.105496 (E_RNA) where: Base-Base interactions energy: -56.820 where: short stacking energy: -20.431 Base-Backbone interact. energy: -1.293 local terms energy: -33.992164 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.854 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -4.991 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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -95.325477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.325477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.334799 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -19.894 Base-Backbone interact. energy: -0.008 local terms energy: -31.425617 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -5.753 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -5.472 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -91.289243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.289243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.293834 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -21.971 Base-Backbone interact. energy: -0.081 local terms energy: -28.623876 where: bonds (distance) C4'-P energy: -6.008 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.334 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -2.643 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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -106.021505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.021505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.120544 (E_RNA) where: Base-Base interactions energy: -70.524 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.007 local terms energy: -35.589813 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -109.004894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.004894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.013302 (E_RNA) where: Base-Base interactions energy: -72.688 where: short stacking energy: -31.571 Base-Backbone interact. energy: -1.070 local terms energy: -35.255504 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: -7.927 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: 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: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -101.757066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.757066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.788364 (E_RNA) where: Base-Base interactions energy: -65.631 where: short stacking energy: -22.819 Base-Backbone interact. energy: -0.491 local terms energy: -35.667134 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -6.655 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -99.299081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.299081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.329388 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -26.411 Base-Backbone interact. energy: -0.433 local terms energy: -33.193198 where: bonds (distance) C4'-P energy: -3.726 bonds (distance) P-C4' energy: -6.088 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.250969 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.121 local terms energy: -35.041933 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -5.489 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -97.306492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.306492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.312561 (E_RNA) where: Base-Base interactions energy: -66.506 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.216 local terms energy: -30.590606 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -7.668 flat angles C4'-P-C4' energy: -3.999 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -6.793 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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -93.871519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.871519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.871519 (E_RNA) where: Base-Base interactions energy: -63.438 where: short stacking energy: -28.872 Base-Backbone interact. energy: -0.043 local terms energy: -30.391142 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -4.499 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -85.343730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.343730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673298 (E_RNA) where: Base-Base interactions energy: -56.437 where: short stacking energy: -21.669 Base-Backbone interact. energy: -0.438 local terms energy: -28.797985 where: bonds (distance) C4'-P energy: -4.123 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -5.773 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -71.821819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.821819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.228338 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -18.888 Base-Backbone interact. energy: -0.376 local terms energy: -17.286426 where: bonds (distance) C4'-P energy: -2.847 bonds (distance) P-C4' energy: -5.893 flat angles C4'-P-C4' energy: -2.022 flat angles P-C4'-P energy: -2.438 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.407 (S_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: 16 Temperature: 0.900000 Total energy: -106.736362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736362 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.571 local terms energy: -36.112810 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -105.430616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.430616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.488608 (E_RNA) where: Base-Base interactions energy: -70.427 where: short stacking energy: -30.093 Base-Backbone interact. energy: -1.557 local terms energy: -33.504496 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -5.239 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -101.357567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.357567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.364404 (E_RNA) where: Base-Base interactions energy: -66.239 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.000 local terms energy: -35.124608 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -108.033944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.033944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.134519 (E_RNA) where: Base-Base interactions energy: -69.876 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.646 local terms energy: -37.611869 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -9.184 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: 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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -99.821645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.821645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.821645 (E_RNA) where: Base-Base interactions energy: -65.644 where: short stacking energy: -26.193 Base-Backbone interact. energy: -0.420 local terms energy: -33.757982 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -6.837 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -7.141 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -97.916179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.916179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.969690 (E_RNA) where: Base-Base interactions energy: -65.879 where: short stacking energy: -29.905 Base-Backbone interact. energy: -1.977 local terms energy: -30.112847 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -4.746 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -6.570 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -91.583999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.583999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.894046 (E_RNA) where: Base-Base interactions energy: -61.917 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.048 local terms energy: -29.929233 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -94.970361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970361 (E_RNA) where: Base-Base interactions energy: -61.650 where: short stacking energy: -25.070 Base-Backbone interact. energy: -0.001 local terms energy: -33.319584 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -5.829 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -95.669586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.728904 (E_RNA) where: Base-Base interactions energy: -62.321 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.104 local terms energy: -33.304706 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -106.186705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.186705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.186705 (E_RNA) where: Base-Base interactions energy: -65.711 where: short stacking energy: -25.137 Base-Backbone interact. energy: -2.000 local terms energy: -38.475839 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -110.292953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.292953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.292953 (E_RNA) where: Base-Base interactions energy: -71.205 where: short stacking energy: -31.404 Base-Backbone interact. energy: -0.932 local terms energy: -38.156606 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -9.096 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: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -105.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.444151 (E_RNA) where: Base-Base interactions energy: -68.816 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.679 local terms energy: -35.948794 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -5.348 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -7.153 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: 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -99.245601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.245601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.332398 (E_RNA) where: Base-Base interactions energy: -66.469 where: short stacking energy: -26.646 Base-Backbone interact. energy: -0.899 local terms energy: -31.964876 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -104.277408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.277408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.277408 (E_RNA) where: Base-Base interactions energy: -71.472 where: short stacking energy: -28.292 Base-Backbone interact. energy: -0.257 local terms energy: -32.548484 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.637 flat angles P-C4'-P energy: -3.836 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -98.019088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.019088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.045163 (E_RNA) where: Base-Base interactions energy: -60.165 where: short stacking energy: -25.353 Base-Backbone interact. energy: -0.644 local terms energy: -37.236720 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -6.786 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -103.812870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.812870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.815653 (E_RNA) where: Base-Base interactions energy: -70.016 where: short stacking energy: -27.492 Base-Backbone interact. energy: -0.287 local terms energy: -33.511878 where: bonds (distance) C4'-P energy: -5.294 bonds (distance) P-C4' energy: -4.656 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -8.896 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -99.135687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.135687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.145458 (E_RNA) where: Base-Base interactions energy: -67.421 where: short stacking energy: -25.949 Base-Backbone interact. energy: -1.029 local terms energy: -30.695494 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.818 flat angles C4'-P-C4' energy: -4.124 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -97.552865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.552865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.554043 (E_RNA) where: Base-Base interactions energy: -64.061 where: short stacking energy: -26.021 Base-Backbone interact. energy: -0.221 local terms energy: -33.271988 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -5.485 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -109.213681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.213681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.213681 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.081 local terms energy: -38.035867 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.183 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -107.367341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.367341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.367341 (E_RNA) where: Base-Base interactions energy: -71.319 where: short stacking energy: -30.168 Base-Backbone interact. energy: -1.425 local terms energy: -34.623733 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 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: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -106.992825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.992825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.086139 (E_RNA) where: Base-Base interactions energy: -70.462 where: short stacking energy: -28.230 Base-Backbone interact. energy: -1.153 local terms energy: -35.471778 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -102.630594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.630594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.630594 (E_RNA) where: Base-Base interactions energy: -66.965 where: short stacking energy: -22.170 Base-Backbone interact. energy: -0.717 local terms energy: -34.948409 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -103.058607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.058607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.091969 (E_RNA) where: Base-Base interactions energy: -66.481 where: short stacking energy: -25.882 Base-Backbone interact. energy: -0.578 local terms energy: -36.032666 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -6.736 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -99.394840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.394840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.481055 (E_RNA) where: Base-Base interactions energy: -64.512 where: short stacking energy: -24.664 Base-Backbone interact. energy: -1.216 local terms energy: -33.753013 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -6.334 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -7.358 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: 18 Temperature: 1.250000 Total energy: -96.185574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.185574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.195988 (E_RNA) where: Base-Base interactions energy: -59.878 where: short stacking energy: -26.033 Base-Backbone interact. energy: -0.046 local terms energy: -36.272330 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -7.131 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: 18 Temperature: 1.300000 Total energy: -98.598717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598717 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -26.923 Base-Backbone interact. energy: -0.366 local terms energy: -28.699198 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -4.919 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.350000 Total energy: -90.423419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.423419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.453701 (E_RNA) where: Base-Base interactions energy: -59.003 where: short stacking energy: -22.443 Base-Backbone interact. energy: -0.000 local terms energy: -31.450039 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -9.331 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -4.928 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: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -110.422195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422195 (E_RNA) where: Base-Base interactions energy: -74.251 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.000 local terms energy: -36.171111 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.436 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 0.950000 Total energy: -102.090665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.090665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.137003 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -26.323 Base-Backbone interact. energy: -0.048 local terms energy: -34.370395 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -104.364085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.364085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.374054 (E_RNA) where: Base-Base interactions energy: -67.679 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.960 local terms energy: -35.735389 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -6.920 flat angles C4'-P-C4' energy: -6.301 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -9.458 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -103.869832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.869832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.890100 (E_RNA) where: Base-Base interactions energy: -67.429 where: short stacking energy: -28.844 Base-Backbone interact. energy: -1.717 local terms energy: -34.744176 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -7.857 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -7.824 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -102.543702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.543702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.543702 (E_RNA) where: Base-Base interactions energy: -69.680 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.212 local terms energy: -32.651786 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -97.491088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.491088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.609039 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -26.925 Base-Backbone interact. energy: -2.165 local terms energy: -32.810097 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -4.990 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -95.871634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.871634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.938191 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -26.715 Base-Backbone interact. energy: -0.594 local terms energy: -27.930474 where: bonds (distance) C4'-P energy: -1.390 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -95.909765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.909765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.991922 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -26.517 Base-Backbone interact. energy: -0.000 local terms energy: -33.207355 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -6.776 flat angles C4'-P-C4' energy: -4.980 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -74.286880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.286880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.295035 (E_RNA) where: Base-Base interactions energy: -43.156 where: short stacking energy: -19.442 Base-Backbone interact. energy: -0.988 local terms energy: -33.151271 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -88.438158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.438158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.637285 (E_RNA) where: Base-Base interactions energy: -55.028 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.294 local terms energy: -33.315081 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.595 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -107.655680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.655680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.670178 (E_RNA) where: Base-Base interactions energy: -70.992 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.429 local terms energy: -36.249191 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -105.850880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.863644 (E_RNA) where: Base-Base interactions energy: -70.500 where: short stacking energy: -28.307 Base-Backbone interact. energy: -0.002 local terms energy: -35.361382 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -7.301 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -102.604984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.604984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.604984 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -27.210 Base-Backbone interact. energy: -0.002 local terms energy: -33.912214 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.050000 Total energy: -103.570415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.570415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.625070 (E_RNA) where: Base-Base interactions energy: -73.667 where: short stacking energy: -29.988 Base-Backbone interact. energy: -1.032 local terms energy: -28.926323 where: bonds (distance) C4'-P energy: -3.990 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -98.360630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.360630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.386249 (E_RNA) where: Base-Base interactions energy: -65.213 where: short stacking energy: -23.691 Base-Backbone interact. energy: -1.315 local terms energy: -31.858668 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -4.636 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -103.926569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.926569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.954568 (E_RNA) where: Base-Base interactions energy: -71.231 where: short stacking energy: -28.398 Base-Backbone interact. energy: -1.104 local terms energy: -31.619625 where: bonds (distance) C4'-P energy: -5.489 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -6.785 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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -94.802459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.802459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.827820 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -26.477 Base-Backbone interact. energy: -0.857 local terms energy: -28.508395 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -4.489 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -95.250220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.250220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.250220 (E_RNA) where: Base-Base interactions energy: -62.759 where: short stacking energy: -22.318 Base-Backbone interact. energy: -0.925 local terms energy: -31.566001 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -5.666 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.300000 Total energy: -54.176448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.699712 (E_RNA) where: Base-Base interactions energy: -30.858 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.000 local terms energy: -29.841557 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -5.290 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 6.523 (S_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: 20 Temperature: 1.350000 Total energy: -93.613984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.613984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766235 (E_RNA) where: Base-Base interactions energy: -60.619 where: short stacking energy: -22.252 Base-Backbone interact. energy: -1.359 local terms energy: -31.788628 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -110.453120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.453120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.453120 (E_RNA) where: Base-Base interactions energy: -73.972 where: short stacking energy: -31.478 Base-Backbone interact. energy: -1.297 local terms energy: -35.183827 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.099 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: -0.000 (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: 21 Temperature: 0.950000 Total energy: -106.962279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.083861 (E_RNA) where: Base-Base interactions energy: -71.845 where: short stacking energy: -31.004 Base-Backbone interact. energy: -1.759 local terms energy: -33.479203 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -5.184 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -5.442 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -106.833275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.833275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.844041 (E_RNA) where: Base-Base interactions energy: -69.308 where: short stacking energy: -23.914 Base-Backbone interact. energy: -1.684 local terms energy: -35.852566 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -105.194619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.194619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.397714 (E_RNA) where: Base-Base interactions energy: -69.551 where: short stacking energy: -29.484 Base-Backbone interact. energy: -1.849 local terms energy: -33.997491 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -99.791957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.791957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.791957 (E_RNA) where: Base-Base interactions energy: -71.219 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.002 local terms energy: -28.571404 where: bonds (distance) C4'-P energy: -2.360 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -97.774411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.774411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.059608 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.070 local terms energy: -34.263112 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.285 (S_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: 21 Temperature: 1.200000 Total energy: -87.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.836194 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -22.985 Base-Backbone interact. energy: -0.038 local terms energy: -31.071393 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.536 (S_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: 21 Temperature: 1.250000 Total energy: -101.705446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.705446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751484 (E_RNA) where: Base-Base interactions energy: -66.401 where: short stacking energy: -26.636 Base-Backbone interact. energy: -1.054 local terms energy: -34.296640 where: bonds (distance) C4'-P energy: -6.772 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.360 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -8.282 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -60.692697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.692697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.817360 (E_RNA) where: Base-Base interactions energy: -36.308 where: short stacking energy: -19.330 Base-Backbone interact. energy: -0.010 local terms energy: -27.498603 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -5.258 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 3.125 (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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -88.351235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.351235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.396674 (E_RNA) where: Base-Base interactions energy: -61.413 where: short stacking energy: -26.305 Base-Backbone interact. energy: -0.097 local terms energy: -26.887007 where: bonds (distance) C4'-P energy: -4.487 bonds (distance) P-C4' energy: -2.871 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -108.485511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.485511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.485511 (E_RNA) where: Base-Base interactions energy: -69.508 where: short stacking energy: -28.216 Base-Backbone interact. energy: -1.282 local terms energy: -37.695541 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -108.063033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.063033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.065113 (E_RNA) where: Base-Base interactions energy: -71.117 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.406 local terms energy: -36.542475 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -8.274 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -108.500137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.500137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.500137 (E_RNA) where: Base-Base interactions energy: -71.979 where: short stacking energy: -32.896 Base-Backbone interact. energy: -0.378 local terms energy: -36.143540 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.221 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.050000 Total energy: -102.197128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.197128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.197128 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.002 local terms energy: -31.465825 where: bonds (distance) C4'-P energy: -6.997 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -5.574 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.100000 Total energy: -103.027216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.027216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.100663 (E_RNA) where: Base-Base interactions energy: -68.296 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.519 local terms energy: -34.285393 where: bonds (distance) C4'-P energy: -4.947 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -103.307251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.307251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.307251 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.472 local terms energy: -33.448127 where: bonds (distance) C4'-P energy: -3.246 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.600 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -92.724563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.724563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.810581 (E_RNA) where: Base-Base interactions energy: -62.285 where: short stacking energy: -23.594 Base-Backbone interact. energy: -0.242 local terms energy: -30.283259 where: bonds (distance) C4'-P energy: -2.543 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -5.740 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -91.118020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.118020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.162080 (E_RNA) where: Base-Base interactions energy: -59.472 where: short stacking energy: -21.142 Base-Backbone interact. energy: -0.514 local terms energy: -31.175697 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -6.632 flat angles C4'-P-C4' energy: -5.562 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -98.388667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.388667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.474297 (E_RNA) where: Base-Base interactions energy: -62.428 where: short stacking energy: -20.340 Base-Backbone interact. energy: -0.001 local terms energy: -36.045487 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -62.883477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.883477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.070399 (E_RNA) where: Base-Base interactions energy: -41.273 where: short stacking energy: -19.376 Base-Backbone interact. energy: -0.092 local terms energy: -23.705139 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -4.231 flat angles P-C4'-P energy: -0.101 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -107.224969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.224969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236696 (E_RNA) where: Base-Base interactions energy: -72.916 where: short stacking energy: -28.333 Base-Backbone interact. energy: -0.001 local terms energy: -34.319736 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -6.604 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -7.230 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -109.250008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.250008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.250008 (E_RNA) where: Base-Base interactions energy: -70.606 where: short stacking energy: -28.323 Base-Backbone interact. energy: -1.138 local terms energy: -37.506501 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -5.817 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -103.943465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943465 (E_RNA) where: Base-Base interactions energy: -68.997 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.209 local terms energy: -34.737399 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -3.094 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -99.877156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.877156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.882477 (E_RNA) where: Base-Base interactions energy: -66.439 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.272 local terms energy: -33.171122 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -105.041578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.043592 (E_RNA) where: Base-Base interactions energy: -65.518 where: short stacking energy: -22.606 Base-Backbone interact. energy: -0.943 local terms energy: -38.582374 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -99.778866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.778866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.778866 (E_RNA) where: Base-Base interactions energy: -67.985 where: short stacking energy: -26.371 Base-Backbone interact. energy: 0.160 local terms energy: -31.954415 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -5.524 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -85.546468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.546468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.564108 (E_RNA) where: Base-Base interactions energy: -56.190 where: short stacking energy: -19.000 Base-Backbone interact. energy: -0.029 local terms energy: -29.345427 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -89.537259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.537259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.537259 (E_RNA) where: Base-Base interactions energy: -62.530 where: short stacking energy: -25.499 Base-Backbone interact. energy: -0.546 local terms energy: -26.461828 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -6.391 flat angles P-C4'-P energy: -1.352 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -79.000206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.000206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.786445 (E_RNA) where: Base-Base interactions energy: -49.734 where: short stacking energy: -23.393 Base-Backbone interact. energy: -0.758 local terms energy: -29.295225 where: bonds (distance) C4'-P energy: -3.871 bonds (distance) P-C4' energy: -5.929 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.786 (S_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: -61.141252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.141252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.281721 (E_RNA) where: Base-Base interactions energy: -34.580 where: short stacking energy: -21.587 Base-Backbone interact. energy: -0.020 local terms energy: -28.681773 where: bonds (distance) C4'-P energy: -5.895 bonds (distance) P-C4' energy: -6.841 flat angles C4'-P-C4' energy: -6.811 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 2.140 (S_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: -108.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.725149 (E_RNA) where: Base-Base interactions energy: -71.791 where: short stacking energy: -30.548 Base-Backbone interact. energy: -0.017 local terms energy: -36.916266 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -8.482 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -108.665906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.665906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.665906 (E_RNA) where: Base-Base interactions energy: -73.400 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.530 local terms energy: -34.736761 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.229 flat angles C4'-P-C4' energy: -6.443 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -103.465763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.465763 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.692 local terms energy: -30.513363 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.048 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: -0.000 (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: 24 Temperature: 1.050000 Total energy: -107.136500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.136500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.152962 (E_RNA) where: Base-Base interactions energy: -70.554 where: short stacking energy: -28.159 Base-Backbone interact. energy: -0.683 local terms energy: -35.915647 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -102.316271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.316271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.342723 (E_RNA) where: Base-Base interactions energy: -67.374 where: short stacking energy: -27.769 Base-Backbone interact. energy: -1.034 local terms energy: -33.935221 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -5.094 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -99.142913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.142913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.257434 (E_RNA) where: Base-Base interactions energy: -63.185 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.179 local terms energy: -35.893252 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -99.505228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.505228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536008 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -23.607 Base-Backbone interact. energy: -0.846 local terms energy: -37.899461 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -97.688791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.688791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.732516 (E_RNA) where: Base-Base interactions energy: -62.404 where: short stacking energy: -25.163 Base-Backbone interact. energy: -0.490 local terms energy: -34.839039 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.004 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -94.345540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.345540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.563638 (E_RNA) where: Base-Base interactions energy: -61.865 where: short stacking energy: -25.142 Base-Backbone interact. energy: -0.063 local terms energy: -32.635290 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -90.910638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.949341 (E_RNA) where: Base-Base interactions energy: -65.733 where: short stacking energy: -25.895 Base-Backbone interact. energy: -1.212 local terms energy: -24.003584 where: bonds (distance) C4'-P energy: -2.185 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -5.249 flat angles P-C4'-P energy: -3.491 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -105.563568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.563568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.563568 (E_RNA) where: Base-Base interactions energy: -69.831 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.001 local terms energy: -35.732206 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 0.950000 Total energy: -106.940337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.940337 (E_RNA) where: Base-Base interactions energy: -68.100 where: short stacking energy: -27.598 Base-Backbone interact. energy: -0.042 local terms energy: -38.798857 where: bonds (distance) C4'-P energy: -7.750 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: -0.000 (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: 25 Temperature: 1.000000 Total energy: -107.856443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.856443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.856443 (E_RNA) where: Base-Base interactions energy: -71.144 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.273 local terms energy: -36.439382 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -6.794 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: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -102.408322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.408322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.452470 (E_RNA) where: Base-Base interactions energy: -68.963 where: short stacking energy: -28.199 Base-Backbone interact. energy: -0.911 local terms energy: -32.578309 where: bonds (distance) C4'-P energy: -4.383 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -7.049 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -103.942483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.942483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.942483 (E_RNA) where: Base-Base interactions energy: -71.988 where: short stacking energy: -26.940 Base-Backbone interact. energy: -1.066 local terms energy: -30.888588 where: bonds (distance) C4'-P energy: -5.403 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -4.311 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -97.823924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.823924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.823924 (E_RNA) where: Base-Base interactions energy: -65.417 where: short stacking energy: -23.512 Base-Backbone interact. energy: -0.089 local terms energy: -32.318263 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -102.540154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.540154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.754315 (E_RNA) where: Base-Base interactions energy: -67.289 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.007 local terms energy: -35.458177 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -97.835607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.835607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.835607 (E_RNA) where: Base-Base interactions energy: -68.261 where: short stacking energy: -28.156 Base-Backbone interact. energy: 0.559 local terms energy: -30.133831 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -6.362 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: -0.000 (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: 25 Temperature: 1.300000 Total energy: -96.963654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.963654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.000438 (E_RNA) where: Base-Base interactions energy: -65.446 where: short stacking energy: -26.277 Base-Backbone interact. energy: -0.059 local terms energy: -31.495061 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.644 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -93.444227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.444227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.475006 (E_RNA) where: Base-Base interactions energy: -62.695 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.041 local terms energy: -30.738446 where: bonds (distance) C4'-P energy: 0.004 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -109.630460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.630460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.630460 (E_RNA) where: Base-Base interactions energy: -70.905 where: short stacking energy: -29.607 Base-Backbone interact. energy: -1.287 local terms energy: -37.437796 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -111.263854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.263854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.280655 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -31.449 Base-Backbone interact. energy: -0.041 local terms energy: -37.325413 where: bonds (distance) C4'-P energy: -3.933 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -108.146678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.146678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.177355 (E_RNA) where: Base-Base interactions energy: -70.528 where: short stacking energy: -31.940 Base-Backbone interact. energy: -0.960 local terms energy: -36.689532 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -7.081 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: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -103.683819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.683819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.683819 (E_RNA) where: Base-Base interactions energy: -67.122 where: short stacking energy: -27.849 Base-Backbone interact. energy: -1.257 local terms energy: -35.305456 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -99.691289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.691289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.701971 (E_RNA) where: Base-Base interactions energy: -67.730 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.360 local terms energy: -31.612478 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -1.708 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -100.265019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.265019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.280803 (E_RNA) where: Base-Base interactions energy: -67.881 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.023 local terms energy: -32.376659 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -4.552 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: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -98.303987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.303987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.312589 (E_RNA) where: Base-Base interactions energy: -63.091 where: short stacking energy: -24.810 Base-Backbone interact. energy: -1.283 local terms energy: -33.937976 where: bonds (distance) C4'-P energy: -6.711 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -7.472 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -99.227968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.227968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.250691 (E_RNA) where: Base-Base interactions energy: -66.544 where: short stacking energy: -25.558 Base-Backbone interact. energy: -0.038 local terms energy: -32.669030 where: bonds (distance) C4'-P energy: -6.720 bonds (distance) P-C4' energy: -7.796 flat angles C4'-P-C4' energy: -5.604 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -7.815 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: 26 Temperature: 1.300000 Total energy: -94.380709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.380709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.404599 (E_RNA) where: Base-Base interactions energy: -59.552 where: short stacking energy: -25.344 Base-Backbone interact. energy: 0.475 local terms energy: -35.328242 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -93.826996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.826996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.837050 (E_RNA) where: Base-Base interactions energy: -62.174 where: short stacking energy: -22.916 Base-Backbone interact. energy: -1.284 local terms energy: -30.378980 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -5.454 flat angles P-C4'-P energy: -2.411 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -109.532201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.532201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.532201 (E_RNA) where: Base-Base interactions energy: -69.441 where: short stacking energy: -29.069 Base-Backbone interact. energy: -1.167 local terms energy: -38.923955 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -108.384631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.384631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.386489 (E_RNA) where: Base-Base interactions energy: -73.856 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.633 local terms energy: -33.897580 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -6.442 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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -102.511858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.511858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.527177 (E_RNA) where: Base-Base interactions energy: -64.642 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.264 local terms energy: -37.621038 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -9.872 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -106.166395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.166395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.267467 (E_RNA) where: Base-Base interactions energy: -70.401 where: short stacking energy: -30.917 Base-Backbone interact. energy: -0.511 local terms energy: -35.355570 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.843 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -8.678 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: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -104.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.312470 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -26.179 Base-Backbone interact. energy: -0.990 local terms energy: -35.060953 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -102.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478309 (E_RNA) where: Base-Base interactions energy: -66.868 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.017 local terms energy: -35.594222 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -3.903 tors. eta vs tors. theta energy: -8.734 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: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -99.490883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.497006 (E_RNA) where: Base-Base interactions energy: -62.024 where: short stacking energy: -23.414 Base-Backbone interact. energy: -0.633 local terms energy: -36.839949 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -6.816 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: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -94.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.557908 (E_RNA) where: Base-Base interactions energy: -59.574 where: short stacking energy: -20.960 Base-Backbone interact. energy: -0.464 local terms energy: -34.519697 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -6.192 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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -96.518865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.518865 (E_RNA) where: Base-Base interactions energy: -64.834 where: short stacking energy: -25.886 Base-Backbone interact. energy: -0.201 local terms energy: -31.483891 where: bonds (distance) C4'-P energy: -3.117 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -89.906416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.906416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.952139 (E_RNA) where: Base-Base interactions energy: -58.580 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.017 local terms energy: -31.354647 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -2.021 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -106.340860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.340860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.340860 (E_RNA) where: Base-Base interactions energy: -68.231 where: short stacking energy: -28.524 Base-Backbone interact. energy: -0.003 local terms energy: -38.106718 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 0.950000 Total energy: -108.075287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.075287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.075287 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -28.935 Base-Backbone interact. energy: -0.388 local terms energy: -35.275697 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: -0.000 (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: 28 Temperature: 1.000000 Total energy: -103.880282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.880282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.894819 (E_RNA) where: Base-Base interactions energy: -69.907 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.270 local terms energy: -33.717504 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -7.567 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -102.926127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.926127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.992972 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.093 local terms energy: -35.292638 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -4.716 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -107.467149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.467149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.523468 (E_RNA) where: Base-Base interactions energy: -72.949 where: short stacking energy: -31.035 Base-Backbone interact. energy: -0.001 local terms energy: -34.573568 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -5.810 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -7.492 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: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -101.118564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.118564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.118564 (E_RNA) where: Base-Base interactions energy: -67.269 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.079 local terms energy: -33.770162 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.984 flat angles P-C4'-P energy: -1.996 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -92.809861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.809861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.809861 (E_RNA) where: Base-Base interactions energy: -63.439 where: short stacking energy: -22.532 Base-Backbone interact. energy: -0.022 local terms energy: -29.348870 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -1.361 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -98.359590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.359590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.364048 (E_RNA) where: Base-Base interactions energy: -65.758 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.593 local terms energy: -32.012277 where: bonds (distance) C4'-P energy: -5.970 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -3.521 tors. eta vs tors. theta energy: -7.071 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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.384821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.384821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.421083 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -32.295 Base-Backbone interact. energy: -1.100 local terms energy: -27.495122 where: bonds (distance) C4'-P energy: 0.146 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -93.690337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.690337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.726691 (E_RNA) where: Base-Base interactions energy: -67.063 where: short stacking energy: -29.734 Base-Backbone interact. energy: -0.125 local terms energy: -26.538156 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -3.371 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -108.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.192408 (E_RNA) where: Base-Base interactions energy: -71.129 where: short stacking energy: -28.402 Base-Backbone interact. energy: -0.719 local terms energy: -36.344006 where: bonds (distance) C4'-P energy: -6.235 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -2.769 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -106.303589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.303589 (E_RNA) where: Base-Base interactions energy: -69.988 where: short stacking energy: -32.339 Base-Backbone interact. energy: -0.652 local terms energy: -35.663186 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -103.700366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.700366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.700366 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.671 local terms energy: -34.136458 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.126 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -5.798 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -102.668545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.668545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.668545 (E_RNA) where: Base-Base interactions energy: -68.487 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.373 local terms energy: -33.808903 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -101.094416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.094416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.096692 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -26.511 Base-Backbone interact. energy: -0.750 local terms energy: -33.944669 where: bonds (distance) C4'-P energy: -5.522 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -100.578124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.578124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.578124 (E_RNA) where: Base-Base interactions energy: -67.008 where: short stacking energy: -22.105 Base-Backbone interact. energy: -0.006 local terms energy: -33.564058 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.803 flat angles P-C4'-P energy: -1.082 tors. eta vs tors. theta energy: -9.341 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -91.292197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.648184 (E_RNA) where: Base-Base interactions energy: -57.040 where: short stacking energy: -22.694 Base-Backbone interact. energy: -0.625 local terms energy: -33.983021 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -94.113535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.113535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349523 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -28.485 Base-Backbone interact. energy: -0.982 local terms energy: -26.232763 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -7.198 flat angles C4'-P-C4' energy: -4.458 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.236 (S_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: 29 Temperature: 1.300000 Total energy: -93.245794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.245794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.319063 (E_RNA) where: Base-Base interactions energy: -61.227 where: short stacking energy: -23.496 Base-Backbone interact. energy: -0.426 local terms energy: -31.665493 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -92.809307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.809307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894742 (E_RNA) where: Base-Base interactions energy: -58.980 where: short stacking energy: -23.964 Base-Backbone interact. energy: -1.412 local terms energy: -32.503046 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.220 flat angles C4'-P-C4' energy: -7.308 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -5.182 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: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -106.263614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.263614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.263614 (E_RNA) where: Base-Base interactions energy: -72.387 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.981 local terms energy: -32.895861 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -103.585480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.585480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.659674 (E_RNA) where: Base-Base interactions energy: -67.204 where: short stacking energy: -23.869 Base-Backbone interact. energy: -0.329 local terms energy: -36.126837 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -101.838399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.838399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846584 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.991 local terms energy: -32.340035 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -103.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.498805 (E_RNA) where: Base-Base interactions energy: -68.016 where: short stacking energy: -29.904 Base-Backbone interact. energy: 0.043 local terms energy: -35.525977 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -4.197 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -105.341679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.341679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388151 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -30.849 Base-Backbone interact. energy: -0.060 local terms energy: -35.619042 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -9.097 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -96.643015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.643015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.766990 (E_RNA) where: Base-Base interactions energy: -65.541 where: short stacking energy: -27.526 Base-Backbone interact. energy: -0.007 local terms energy: -31.218834 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -7.684 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.425 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: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -96.782718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.782718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.845599 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.238 local terms energy: -34.318770 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -93.981383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.981383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.992281 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -23.084 Base-Backbone interact. energy: -0.142 local terms energy: -29.636907 where: bonds (distance) C4'-P energy: -6.185 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -5.284 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -101.230299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.230299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.279084 (E_RNA) where: Base-Base interactions energy: -65.449 where: short stacking energy: -23.003 Base-Backbone interact. energy: -0.002 local terms energy: -35.829014 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -92.183213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.183213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.244670 (E_RNA) where: Base-Base interactions energy: -59.039 where: short stacking energy: -23.353 Base-Backbone interact. energy: -0.020 local terms energy: -33.185224 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -6.010 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -109.534728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.540251 (E_RNA) where: Base-Base interactions energy: -72.466 where: short stacking energy: -28.683 Base-Backbone interact. energy: -0.534 local terms energy: -36.539632 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -7.214 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: 31 Temperature: 0.950000 Total energy: -106.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.322836 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -26.939 Base-Backbone interact. energy: -0.402 local terms energy: -35.255666 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -5.310 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -109.524250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.524250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.524250 (E_RNA) where: Base-Base interactions energy: -74.090 where: short stacking energy: -31.426 Base-Backbone interact. energy: -0.471 local terms energy: -34.963157 where: bonds (distance) C4'-P energy: -5.341 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.201 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -104.290120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.290120 (E_RNA) where: Base-Base interactions energy: -69.164 where: short stacking energy: -27.895 Base-Backbone interact. energy: -0.166 local terms energy: -34.959722 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -103.862914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.862914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.935878 (E_RNA) where: Base-Base interactions energy: -69.891 where: short stacking energy: -28.121 Base-Backbone interact. energy: -1.274 local terms energy: -32.770807 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -5.137 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -101.013730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.013730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.058056 (E_RNA) where: Base-Base interactions energy: -65.331 where: short stacking energy: -28.684 Base-Backbone interact. energy: -1.176 local terms energy: -34.550853 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -5.300 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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -97.887580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.887580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.899659 (E_RNA) where: Base-Base interactions energy: -65.854 where: short stacking energy: -24.361 Base-Backbone interact. energy: -0.006 local terms energy: -32.039487 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -1.715 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -9.186 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -94.826525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.826525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.840042 (E_RNA) where: Base-Base interactions energy: -64.585 where: short stacking energy: -24.726 Base-Backbone interact. energy: -0.350 local terms energy: -29.905430 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -4.833 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -7.793 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -51.035283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.035283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.273669 (E_RNA) where: Base-Base interactions energy: -29.433 where: short stacking energy: -18.225 Base-Backbone interact. energy: -0.019 local terms energy: -24.821112 where: bonds (distance) C4'-P energy: -4.797 bonds (distance) P-C4' energy: -5.952 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 3.238 (S_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: 31 Temperature: 1.350000 Total energy: -90.240936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.240936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.430443 (E_RNA) where: Base-Base interactions energy: -59.267 where: short stacking energy: -23.640 Base-Backbone interact. energy: -0.025 local terms energy: -31.138349 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.395 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -107.831004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.831004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.831004 (E_RNA) where: Base-Base interactions energy: -72.936 where: short stacking energy: -31.680 Base-Backbone interact. energy: -0.189 local terms energy: -34.706130 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -3.334 tors. eta vs tors. theta energy: -7.682 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -107.557400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.557400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.620738 (E_RNA) where: Base-Base interactions energy: -71.525 where: short stacking energy: -29.717 Base-Backbone interact. energy: -1.749 local terms energy: -34.346678 where: bonds (distance) C4'-P energy: -4.765 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -103.137308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.137308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.137308 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -28.161 Base-Backbone interact. energy: -0.410 local terms energy: -33.210282 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -106.221423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.221423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.254277 (E_RNA) where: Base-Base interactions energy: -69.962 where: short stacking energy: -28.179 Base-Backbone interact. energy: -1.022 local terms energy: -35.270401 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -3.654 tors. eta vs tors. theta energy: -8.261 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -99.565763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.565763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.565763 (E_RNA) where: Base-Base interactions energy: -62.955 where: short stacking energy: -25.992 Base-Backbone interact. energy: -0.085 local terms energy: -36.525800 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -6.263 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -104.448609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.448609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.451759 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.690 local terms energy: -37.505992 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -95.172668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.172668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.287683 (E_RNA) where: Base-Base interactions energy: -65.935 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.007 local terms energy: -29.345685 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -4.578 flat angles P-C4'-P energy: -3.853 tors. eta vs tors. theta energy: -6.093 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -94.779462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.779462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.966292 (E_RNA) where: Base-Base interactions energy: -61.794 where: short stacking energy: -25.581 Base-Backbone interact. energy: -0.001 local terms energy: -33.171446 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.407 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -5.321 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -93.924532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.924532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.202931 (E_RNA) where: Base-Base interactions energy: -61.349 where: short stacking energy: -20.138 Base-Backbone interact. energy: -1.297 local terms energy: -31.556850 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -46.043284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.043284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.758138 (E_RNA) where: Base-Base interactions energy: -21.607 where: short stacking energy: -17.079 Base-Backbone interact. energy: -0.028 local terms energy: -32.123081 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -107.493449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.493449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.493449 (E_RNA) where: Base-Base interactions energy: -71.943 where: short stacking energy: -29.386 Base-Backbone interact. energy: -1.358 local terms energy: -34.192114 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: -0.000 (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: 33 Temperature: 0.950000 Total energy: -105.757912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.757912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.762288 (E_RNA) where: Base-Base interactions energy: -70.891 where: short stacking energy: -28.187 Base-Backbone interact. energy: -1.060 local terms energy: -33.811361 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -5.666 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -108.403458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.403458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.442364 (E_RNA) where: Base-Base interactions energy: -67.170 where: short stacking energy: -28.079 Base-Backbone interact. energy: -1.519 local terms energy: -39.753584 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -7.096 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: 33 Temperature: 1.050000 Total energy: -103.568522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.568522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.590578 (E_RNA) where: Base-Base interactions energy: -70.897 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.042 local terms energy: -32.651516 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -1.769 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -103.025073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.025073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.025073 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -26.685 Base-Backbone interact. energy: -0.650 local terms energy: -32.856542 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.150000 Total energy: -100.320689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.320689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.320689 (E_RNA) where: Base-Base interactions energy: -69.220 where: short stacking energy: -25.951 Base-Backbone interact. energy: -0.074 local terms energy: -31.026734 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -5.576 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.200000 Total energy: -94.222822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.222822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.698928 (E_RNA) where: Base-Base interactions energy: -61.356 where: short stacking energy: -25.385 Base-Backbone interact. energy: -0.530 local terms energy: -32.813718 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.476 (S_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: 33 Temperature: 1.250000 Total energy: -96.611634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.611634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.611634 (E_RNA) where: Base-Base interactions energy: -64.349 where: short stacking energy: -23.753 Base-Backbone interact. energy: -0.239 local terms energy: -32.022816 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.243 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.300000 Total energy: -93.473605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.473605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.615977 (E_RNA) where: Base-Base interactions energy: -61.044 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.010 local terms energy: -32.562792 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -4.579 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -6.892 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -51.712612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.712612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.715281 (E_RNA) where: Base-Base interactions energy: -22.309 where: short stacking energy: -13.406 Base-Backbone interact. energy: -0.358 local terms energy: -31.048853 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -6.547 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 2.003 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -105.240965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.240965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.293538 (E_RNA) where: Base-Base interactions energy: -70.741 where: short stacking energy: -33.240 Base-Backbone interact. energy: -0.546 local terms energy: -34.006514 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.304 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -7.840 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -104.744337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.744337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744337 (E_RNA) where: Base-Base interactions energy: -68.751 where: short stacking energy: -26.522 Base-Backbone interact. energy: -0.014 local terms energy: -35.979219 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -105.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.208757 (E_RNA) where: Base-Base interactions energy: -68.316 where: short stacking energy: -30.054 Base-Backbone interact. energy: -1.011 local terms energy: -35.881448 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -7.764 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: 34 Temperature: 1.050000 Total energy: -104.544311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.544311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.546489 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.000 local terms energy: -34.401772 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.385 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -8.159 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -99.317974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.317974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.332238 (E_RNA) where: Base-Base interactions energy: -68.508 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.826 local terms energy: -29.998874 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -2.963 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -99.206685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.206685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.262282 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -28.244 Base-Backbone interact. energy: -1.101 local terms energy: -30.700263 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -5.371 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -6.085 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -101.673439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.673439 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -27.023 Base-Backbone interact. energy: -0.092 local terms energy: -32.772724 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -5.386 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -92.506369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.506369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.685218 (E_RNA) where: Base-Base interactions energy: -58.110 where: short stacking energy: -19.021 Base-Backbone interact. energy: -1.797 local terms energy: -32.777564 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -5.688 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -85.742311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.742311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.742311 (E_RNA) where: Base-Base interactions energy: -61.080 where: short stacking energy: -23.975 Base-Backbone interact. energy: -0.003 local terms energy: -24.659303 where: bonds (distance) C4'-P energy: -5.577 bonds (distance) P-C4' energy: -3.956 flat angles C4'-P-C4' energy: -4.842 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: -0.000 (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: 34 Temperature: 1.350000 Total energy: -91.663966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.663966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.869583 (E_RNA) where: Base-Base interactions energy: -58.006 where: short stacking energy: -22.363 Base-Backbone interact. energy: -0.579 local terms energy: -33.284564 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -4.764 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -104.968231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.972728 (E_RNA) where: Base-Base interactions energy: -68.178 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.341 local terms energy: -36.453867 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -108.584641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.584641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.671051 (E_RNA) where: Base-Base interactions energy: -67.624 where: short stacking energy: -27.648 Base-Backbone interact. energy: -0.721 local terms energy: -40.326674 where: bonds (distance) C4'-P energy: -6.353 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -107.132076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.132076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.140160 (E_RNA) where: Base-Base interactions energy: -67.767 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.474 local terms energy: -38.898755 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -8.459 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -102.145949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.145949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.145949 (E_RNA) where: Base-Base interactions energy: -68.097 where: short stacking energy: -27.473 Base-Backbone interact. energy: -0.025 local terms energy: -34.023500 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.100000 Total energy: -101.143753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.143753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.186071 (E_RNA) where: Base-Base interactions energy: -67.427 where: short stacking energy: -33.703 Base-Backbone interact. energy: -0.013 local terms energy: -33.746328 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -5.202 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -103.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.725284 (E_RNA) where: Base-Base interactions energy: -69.770 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.014 local terms energy: -33.941390 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -6.221 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -103.218164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.218164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.367020 (E_RNA) where: Base-Base interactions energy: -66.964 where: short stacking energy: -27.378 Base-Backbone interact. energy: -1.041 local terms energy: -35.361906 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -7.722 flat angles C4'-P-C4' energy: -5.672 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -8.847 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: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -97.655587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.655587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.928211 (E_RNA) where: Base-Base interactions energy: -60.944 where: short stacking energy: -24.696 Base-Backbone interact. energy: -0.008 local terms energy: -36.975934 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -91.766341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.766341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.820379 (E_RNA) where: Base-Base interactions energy: -62.627 where: short stacking energy: -24.454 Base-Backbone interact. energy: -0.024 local terms energy: -29.169689 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -2.984 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -92.897591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.897591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.897591 (E_RNA) where: Base-Base interactions energy: -61.518 where: short stacking energy: -24.390 Base-Backbone interact. energy: -0.044 local terms energy: -31.335649 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -1.794 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -108.874607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.874607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.874607 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -27.190 Base-Backbone interact. energy: -1.521 local terms energy: -35.959829 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -5.864 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -109.258560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.258560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.296045 (E_RNA) where: Base-Base interactions energy: -69.648 where: short stacking energy: -28.378 Base-Backbone interact. energy: -1.105 local terms energy: -38.542991 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.605 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -99.161872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.161872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.212714 (E_RNA) where: Base-Base interactions energy: -66.869 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.104 local terms energy: -32.239209 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.622 flat angles P-C4'-P energy: -2.692 tors. eta vs tors. theta energy: -5.805 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -103.738482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.738482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.752846 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -26.550 Base-Backbone interact. energy: -1.885 local terms energy: -33.820584 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -100.017088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.017088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.066020 (E_RNA) where: Base-Base interactions energy: -66.831 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.186 local terms energy: -33.049296 where: bonds (distance) C4'-P energy: -4.533 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.897 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -101.570763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.570763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.570763 (E_RNA) where: Base-Base interactions energy: -69.973 where: short stacking energy: -29.648 Base-Backbone interact. energy: -0.441 local terms energy: -31.156216 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -3.199 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -4.044 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -97.347218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.347218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.387090 (E_RNA) where: Base-Base interactions energy: -67.907 where: short stacking energy: -27.978 Base-Backbone interact. energy: -2.214 local terms energy: -27.265220 where: bonds (distance) C4'-P energy: -3.920 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -94.562564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.562564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.585348 (E_RNA) where: Base-Base interactions energy: -64.662 where: short stacking energy: -24.088 Base-Backbone interact. energy: -0.236 local terms energy: -29.687687 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -5.721 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -6.124 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -90.907628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.907628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.935955 (E_RNA) where: Base-Base interactions energy: -58.656 where: short stacking energy: -22.817 Base-Backbone interact. energy: -0.084 local terms energy: -32.196295 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -89.145152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.145152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.176534 (E_RNA) where: Base-Base interactions energy: -66.676 where: short stacking energy: -24.872 Base-Backbone interact. energy: -0.082 local terms energy: -22.418173 where: bonds (distance) C4'-P energy: -2.285 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -5.204 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -4.268 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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -110.096434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.096434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.111405 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.490 local terms energy: -36.280197 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -102.716029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.716029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716731 (E_RNA) where: Base-Base interactions energy: -71.147 where: short stacking energy: -28.469 Base-Backbone interact. energy: -0.556 local terms energy: -31.013819 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -5.861 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: 37 Temperature: 1.000000 Total energy: -104.386932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.386932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.456370 (E_RNA) where: Base-Base interactions energy: -67.682 where: short stacking energy: -30.092 Base-Backbone interact. energy: -1.279 local terms energy: -35.495222 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -6.275 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -104.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.913753 (E_RNA) where: Base-Base interactions energy: -71.307 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.266 local terms energy: -33.341071 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -98.761084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.761084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.812462 (E_RNA) where: Base-Base interactions energy: -71.067 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.371 local terms energy: -27.374576 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -5.685 flat angles C4'-P-C4' energy: -3.356 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -7.514 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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -97.628386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.628386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.628386 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -24.676 Base-Backbone interact. energy: -0.275 local terms energy: -33.305570 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 1.200000 Total energy: -96.302785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.308691 (E_RNA) where: Base-Base interactions energy: -64.447 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.001 local terms energy: -31.861087 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -5.514 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -99.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.241155 (E_RNA) where: Base-Base interactions energy: -64.102 where: short stacking energy: -22.510 Base-Backbone interact. energy: -1.380 local terms energy: -33.759591 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -5.816 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -101.880403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.880403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.880403 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.001 local terms energy: -33.021301 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -5.082 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -89.893160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.893160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.028522 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -26.536 Base-Backbone interact. energy: -0.004 local terms energy: -30.537912 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -4.470 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -7.124 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -109.676115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.676115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.676115 (E_RNA) where: Base-Base interactions energy: -73.631 where: short stacking energy: -30.756 Base-Backbone interact. energy: 0.277 local terms energy: -36.322051 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: -0.000 (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: 38 Temperature: 0.950000 Total energy: -96.154343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.154343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.158293 (E_RNA) where: Base-Base interactions energy: -61.553 where: short stacking energy: -20.594 Base-Backbone interact. energy: -0.022 local terms energy: -34.583709 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -6.320 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -102.489539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.555987 (E_RNA) where: Base-Base interactions energy: -65.313 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.008 local terms energy: -37.235388 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -7.157 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: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -104.576178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.576178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.894488 (E_RNA) where: Base-Base interactions energy: -65.492 where: short stacking energy: -31.008 Base-Backbone interact. energy: -1.690 local terms energy: -37.711987 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.637 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -97.106021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.174680 (E_RNA) where: Base-Base interactions energy: -64.559 where: short stacking energy: -24.854 Base-Backbone interact. energy: -1.745 local terms energy: -30.870830 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -97.348699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.348699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.500086 (E_RNA) where: Base-Base interactions energy: -66.415 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.003 local terms energy: -31.081793 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.541 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -7.007 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -92.102366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.102366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.333861 (E_RNA) where: Base-Base interactions energy: -60.233 where: short stacking energy: -22.848 Base-Backbone interact. energy: -0.773 local terms energy: -31.327239 where: bonds (distance) C4'-P energy: -2.207 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.093 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -7.351 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -99.376335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.376335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700525 (E_RNA) where: Base-Base interactions energy: -59.985 where: short stacking energy: -24.850 Base-Backbone interact. energy: -1.114 local terms energy: -38.601097 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -8.368 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -90.902166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.902166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.902166 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -23.603 Base-Backbone interact. energy: -1.694 local terms energy: -26.563724 where: bonds (distance) C4'-P energy: -6.817 bonds (distance) P-C4' energy: -5.281 flat angles C4'-P-C4' energy: -3.710 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -6.046 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -93.601447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.601447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.638159 (E_RNA) where: Base-Base interactions energy: -60.539 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.134 local terms energy: -32.964526 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -6.877 flat angles C4'-P-C4' energy: -5.439 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -6.218 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -109.763108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.763108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.763108 (E_RNA) where: Base-Base interactions energy: -72.338 where: short stacking energy: -30.367 Base-Backbone interact. energy: -0.684 local terms energy: -36.741254 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -105.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.856693 (E_RNA) where: Base-Base interactions energy: -73.310 where: short stacking energy: -30.896 Base-Backbone interact. energy: -1.554 local terms energy: -30.993363 where: bonds (distance) C4'-P energy: -6.857 bonds (distance) P-C4' energy: -6.251 flat angles C4'-P-C4' energy: -6.141 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -96.404722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.404722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.704990 (E_RNA) where: Base-Base interactions energy: -64.176 where: short stacking energy: -29.636 Base-Backbone interact. energy: -0.014 local terms energy: -32.514638 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.300 (S_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: 39 Temperature: 1.050000 Total energy: -103.450310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.450310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.570458 (E_RNA) where: Base-Base interactions energy: -68.516 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.000 local terms energy: -35.054476 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.939 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -97.789848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.789848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.789848 (E_RNA) where: Base-Base interactions energy: -61.793 where: short stacking energy: -24.526 Base-Backbone interact. energy: -0.665 local terms energy: -35.332690 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -5.327 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.150000 Total energy: -98.894098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.894098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.939992 (E_RNA) where: Base-Base interactions energy: -63.144 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.908 local terms energy: -34.887598 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -7.299 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -7.731 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -99.761060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.860677 (E_RNA) where: Base-Base interactions energy: -61.001 where: short stacking energy: -23.247 Base-Backbone interact. energy: -1.711 local terms energy: -37.148309 where: bonds (distance) C4'-P energy: -9.484 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.217 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -71.131607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.131607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.574649 (E_RNA) where: Base-Base interactions energy: -46.339 where: short stacking energy: -17.271 Base-Backbone interact. energy: -0.138 local terms energy: -25.098314 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -2.753 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -95.809962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.809962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.885133 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -28.514 Base-Backbone interact. energy: -0.130 local terms energy: -29.914851 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -6.892 flat angles C4'-P-C4' energy: -6.358 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -6.413 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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -83.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.184458 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -17.114 Base-Backbone interact. energy: -0.477 local terms energy: -32.475916 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -5.060 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -5.383 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -110.223917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.223917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.223917 (E_RNA) where: Base-Base interactions energy: -73.187 where: short stacking energy: -29.032 Base-Backbone interact. energy: -1.202 local terms energy: -35.835299 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -107.913642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.913642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.941195 (E_RNA) where: Base-Base interactions energy: -71.595 where: short stacking energy: -31.402 Base-Backbone interact. energy: -1.128 local terms energy: -35.218331 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -7.488 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -108.722492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.722492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.734887 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.305 local terms energy: -37.637698 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.633 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -100.251519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.251519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.267228 (E_RNA) where: Base-Base interactions energy: -68.043 where: short stacking energy: -26.386 Base-Backbone interact. energy: -0.600 local terms energy: -31.624987 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -102.458126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.458126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.458126 (E_RNA) where: Base-Base interactions energy: -64.278 where: short stacking energy: -23.560 Base-Backbone interact. energy: -1.708 local terms energy: -36.472376 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -3.737 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -100.016727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.016727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.016727 (E_RNA) where: Base-Base interactions energy: -66.218 where: short stacking energy: -26.771 Base-Backbone interact. energy: -0.595 local terms energy: -33.204613 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -98.830180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.830180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846225 (E_RNA) where: Base-Base interactions energy: -70.578 where: short stacking energy: -29.724 Base-Backbone interact. energy: -0.196 local terms energy: -28.072144 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -6.468 flat angles C4'-P-C4' energy: -4.637 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -83.550344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.550344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.643269 (E_RNA) where: Base-Base interactions energy: -50.696 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.517 local terms energy: -32.430194 where: bonds (distance) C4'-P energy: -7.141 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -98.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.141434 (E_RNA) where: Base-Base interactions energy: -60.778 where: short stacking energy: -23.297 Base-Backbone interact. energy: -0.008 local terms energy: -37.355726 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -84.747177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.747177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.064211 (E_RNA) where: Base-Base interactions energy: -56.372 where: short stacking energy: -23.752 Base-Backbone interact. energy: -0.019 local terms energy: -28.673033 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -3.393 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.513814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.513814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.573218 (E_RNA) where: Base-Base interactions energy: -72.764 where: short stacking energy: -29.525 Base-Backbone interact. energy: -0.013 local terms energy: -35.796489 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -107.028927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.028927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.028927 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -30.934 Base-Backbone interact. energy: -0.002 local terms energy: -39.628610 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.000000 Total energy: -107.441317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.441317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484845 (E_RNA) where: Base-Base interactions energy: -69.606 where: short stacking energy: -28.074 Base-Backbone interact. energy: -2.079 local terms energy: -35.799520 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.202 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -103.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.650978 (E_RNA) where: Base-Base interactions energy: -68.632 where: short stacking energy: -27.958 Base-Backbone interact. energy: 0.995 local terms energy: -36.013994 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.424 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 1.100000 Total energy: -100.441827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.441827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.477250 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.005 local terms energy: -34.887515 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -98.992390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.992390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.037545 (E_RNA) where: Base-Base interactions energy: -61.451 where: short stacking energy: -25.309 Base-Backbone interact. energy: -1.479 local terms energy: -36.107965 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -96.182500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.182500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.223655 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -25.511 Base-Backbone interact. energy: -1.505 local terms energy: -28.076236 where: bonds (distance) C4'-P energy: -4.562 bonds (distance) P-C4' energy: -6.696 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -98.788400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.788400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.788400 (E_RNA) where: Base-Base interactions energy: -64.874 where: short stacking energy: -23.749 Base-Backbone interact. energy: -0.679 local terms energy: -33.235789 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -7.616 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -88.944564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.944564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.970618 (E_RNA) where: Base-Base interactions energy: -54.883 where: short stacking energy: -18.553 Base-Backbone interact. energy: -0.735 local terms energy: -33.352111 where: bonds (distance) C4'-P energy: -5.900 bonds (distance) P-C4' energy: -5.719 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -7.036 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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -90.059006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.059006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.059006 (E_RNA) where: Base-Base interactions energy: -58.621 where: short stacking energy: -21.463 Base-Backbone interact. energy: -0.046 local terms energy: -31.391311 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -5.898 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -3.228 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -108.499414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.499414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.499414 (E_RNA) where: Base-Base interactions energy: -70.949 where: short stacking energy: -31.259 Base-Backbone interact. energy: -0.505 local terms energy: -37.045137 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -9.150 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -106.388519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.427238 (E_RNA) where: Base-Base interactions energy: -66.603 where: short stacking energy: -26.383 Base-Backbone interact. energy: -0.232 local terms energy: -39.591927 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -8.010 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -105.674906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.674906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.674906 (E_RNA) where: Base-Base interactions energy: -71.401 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.646 local terms energy: -33.628113 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -103.881285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.881285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.881285 (E_RNA) where: Base-Base interactions energy: -68.470 where: short stacking energy: -30.314 Base-Backbone interact. energy: -0.741 local terms energy: -34.669689 where: bonds (distance) C4'-P energy: -6.491 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -100.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.275389 (E_RNA) where: Base-Base interactions energy: -63.955 where: short stacking energy: -27.506 Base-Backbone interact. energy: -0.685 local terms energy: -35.636156 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -102.642827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.642827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.642827 (E_RNA) where: Base-Base interactions energy: -68.602 where: short stacking energy: -28.236 Base-Backbone interact. energy: -1.802 local terms energy: -32.239087 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -90.135445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.135445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.135445 (E_RNA) where: Base-Base interactions energy: -59.173 where: short stacking energy: -22.714 Base-Backbone interact. energy: -0.298 local terms energy: -30.664711 where: bonds (distance) C4'-P energy: -5.911 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.250000 Total energy: -95.612103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.612103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.612103 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -23.449 Base-Backbone interact. energy: -0.445 local terms energy: -32.721994 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -97.398847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.398847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.398847 (E_RNA) where: Base-Base interactions energy: -64.238 where: short stacking energy: -28.426 Base-Backbone interact. energy: -0.000 local terms energy: -33.160241 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.728 flat angles C4'-P-C4' energy: -4.345 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: -0.000 (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: 42 Temperature: 1.350000 Total energy: -92.080400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.080400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.160629 (E_RNA) where: Base-Base interactions energy: -60.630 where: short stacking energy: -23.189 Base-Backbone interact. energy: -0.433 local terms energy: -31.097465 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -4.932 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -5.383 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: 43 Temperature: 0.900000 Total energy: -110.030377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.030377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.054969 (E_RNA) where: Base-Base interactions energy: -69.273 where: short stacking energy: -29.363 Base-Backbone interact. energy: -1.472 local terms energy: -39.310095 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -107.516878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.516878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554945 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -28.512 Base-Backbone interact. energy: -0.000 local terms energy: -36.673296 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -7.043 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -104.164016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.164016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.164016 (E_RNA) where: Base-Base interactions energy: -71.777 where: short stacking energy: -30.517 Base-Backbone interact. energy: -0.301 local terms energy: -32.086526 where: bonds (distance) C4'-P energy: -3.416 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: -0.000 (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: 43 Temperature: 1.050000 Total energy: -110.658254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.658254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.658254 (E_RNA) where: Base-Base interactions energy: -70.992 where: short stacking energy: -29.603 Base-Backbone interact. energy: -1.290 local terms energy: -38.376694 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.432 flat angles P-C4'-P energy: -7.456 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -106.030794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.030794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.043189 (E_RNA) where: Base-Base interactions energy: -71.038 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.777 local terms energy: -34.228050 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -6.326 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -5.514 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: 43 Temperature: 1.150000 Total energy: -94.556392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.556392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.617600 (E_RNA) where: Base-Base interactions energy: -62.065 where: short stacking energy: -20.962 Base-Backbone interact. energy: -0.007 local terms energy: -32.545723 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -6.595 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -97.105773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.105773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.181586 (E_RNA) where: Base-Base interactions energy: -66.343 where: short stacking energy: -25.245 Base-Backbone interact. energy: -1.486 local terms energy: -29.352429 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -6.085 flat angles C4'-P-C4' energy: -5.084 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -6.572 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -91.544288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.544288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.573878 (E_RNA) where: Base-Base interactions energy: -62.644 where: short stacking energy: -21.560 Base-Backbone interact. energy: -0.640 local terms energy: -28.289679 where: bonds (distance) C4'-P energy: -3.560 bonds (distance) P-C4' energy: -5.200 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -87.399408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.399408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.455612 (E_RNA) where: Base-Base interactions energy: -57.973 where: short stacking energy: -22.912 Base-Backbone interact. energy: -0.005 local terms energy: -29.477482 where: bonds (distance) C4'-P energy: -6.192 bonds (distance) P-C4' energy: -5.469 flat angles C4'-P-C4' energy: -6.769 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -5.584 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -96.254869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.254869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.259548 (E_RNA) where: Base-Base interactions energy: -63.491 where: short stacking energy: -22.414 Base-Backbone interact. energy: -0.039 local terms energy: -32.729710 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -8.196 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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -107.717259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.717259 (E_RNA) where: Base-Base interactions energy: -70.521 where: short stacking energy: -29.855 Base-Backbone interact. energy: -1.144 local terms energy: -36.052975 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 0.950000 Total energy: -107.842851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.842851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.842851 (E_RNA) where: Base-Base interactions energy: -70.667 where: short stacking energy: -27.744 Base-Backbone interact. energy: -1.281 local terms energy: -35.894486 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.793 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -106.056547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.056547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.056547 (E_RNA) where: Base-Base interactions energy: -71.233 where: short stacking energy: -30.189 Base-Backbone interact. energy: 0.114 local terms energy: -34.937115 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: -0.000 (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: 44 Temperature: 1.050000 Total energy: -104.042314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.042314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.115595 (E_RNA) where: Base-Base interactions energy: -71.358 where: short stacking energy: -27.638 Base-Backbone interact. energy: -0.453 local terms energy: -32.305035 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -2.778 tors. eta vs tors. theta energy: -7.441 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -104.855431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855431 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -31.014 Base-Backbone interact. energy: -1.639 local terms energy: -32.999693 where: bonds (distance) C4'-P energy: -4.698 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -5.934 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: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -97.794882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.794882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.828269 (E_RNA) where: Base-Base interactions energy: -63.172 where: short stacking energy: -23.061 Base-Backbone interact. energy: -0.594 local terms energy: -34.062379 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -94.279466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.279466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.285623 (E_RNA) where: Base-Base interactions energy: -59.378 where: short stacking energy: -21.950 Base-Backbone interact. energy: -1.384 local terms energy: -33.523665 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -7.160 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -83.126385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.126385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.094769 (E_RNA) where: Base-Base interactions energy: -57.916 where: short stacking energy: -19.423 Base-Backbone interact. energy: -1.057 local terms energy: -26.122149 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -3.314 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 1.968 (S_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: -84.653272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.653272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.963215 (E_RNA) where: Base-Base interactions energy: -55.761 where: short stacking energy: -16.459 Base-Backbone interact. energy: -0.560 local terms energy: -28.642002 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -4.388 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -89.095696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.095696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.225262 (E_RNA) where: Base-Base interactions energy: -60.299 where: short stacking energy: -25.744 Base-Backbone interact. energy: -0.085 local terms energy: -28.841023 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -7.734 flat angles C4'-P-C4' energy: -3.977 flat angles P-C4'-P energy: -2.902 tors. eta vs tors. theta energy: -6.673 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -110.638353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.638353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.638949 (E_RNA) where: Base-Base interactions energy: -71.969 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.720 local terms energy: -37.949783 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.720 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -106.942910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.942910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.942910 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -27.477 Base-Backbone interact. energy: -1.291 local terms energy: -36.536212 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.015 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -101.601437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.601437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.641761 (E_RNA) where: Base-Base interactions energy: -68.790 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.003 local terms energy: -32.849032 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -97.542059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.542059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.555248 (E_RNA) where: Base-Base interactions energy: -63.112 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.000 local terms energy: -34.443541 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -7.260 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -105.062100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.062100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.068734 (E_RNA) where: Base-Base interactions energy: -68.617 where: short stacking energy: -31.475 Base-Backbone interact. energy: -1.180 local terms energy: -35.271814 where: bonds (distance) C4'-P energy: -5.468 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -96.398996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.398996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.444112 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.820 local terms energy: -26.840188 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -5.093 flat angles P-C4'-P energy: -2.517 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -102.884217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.884217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.884217 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.578 local terms energy: -35.204426 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -8.582 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -95.105578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.105578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.262061 (E_RNA) where: Base-Base interactions energy: -58.833 where: short stacking energy: -24.853 Base-Backbone interact. energy: -0.039 local terms energy: -36.390717 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -5.369 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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -95.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.825366 (E_RNA) where: Base-Base interactions energy: -62.605 where: short stacking energy: -23.072 Base-Backbone interact. energy: -1.299 local terms energy: -31.921444 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -3.204 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -94.262581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.262581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.282774 (E_RNA) where: Base-Base interactions energy: -65.667 where: short stacking energy: -23.937 Base-Backbone interact. energy: -0.071 local terms energy: -28.545118 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -5.932 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -8.018 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -109.367660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.367660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.393995 (E_RNA) where: Base-Base interactions energy: -69.880 where: short stacking energy: -29.909 Base-Backbone interact. energy: -1.267 local terms energy: -38.246739 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -2.099 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -103.735791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.735791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.735791 (E_RNA) where: Base-Base interactions energy: -69.495 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.007 local terms energy: -34.234332 where: bonds (distance) C4'-P energy: -6.529 bonds (distance) P-C4' energy: -6.679 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -8.497 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -106.859100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.859100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.948540 (E_RNA) where: Base-Base interactions energy: -69.155 where: short stacking energy: -27.538 Base-Backbone interact. energy: -0.033 local terms energy: -37.761203 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -101.747332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.747332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925771 (E_RNA) where: Base-Base interactions energy: -63.262 where: short stacking energy: -24.063 Base-Backbone interact. energy: -0.455 local terms energy: -38.208728 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -100.430723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.430723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.480204 (E_RNA) where: Base-Base interactions energy: -69.080 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.001 local terms energy: -31.399514 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -6.486 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -6.621 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -98.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.342399 (E_RNA) where: Base-Base interactions energy: -62.736 where: short stacking energy: -24.744 Base-Backbone interact. energy: -0.351 local terms energy: -35.255166 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -96.147425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.147425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.160586 (E_RNA) where: Base-Base interactions energy: -65.220 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.003 local terms energy: -30.936819 where: bonds (distance) C4'-P energy: -6.461 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -4.068 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -100.584108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.584108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.630053 (E_RNA) where: Base-Base interactions energy: -61.928 where: short stacking energy: -22.243 Base-Backbone interact. energy: -0.340 local terms energy: -38.362956 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -97.795103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.795103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.877573 (E_RNA) where: Base-Base interactions energy: -63.750 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.156 local terms energy: -33.971158 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -90.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.084839 (E_RNA) where: Base-Base interactions energy: -60.650 where: short stacking energy: -23.681 Base-Backbone interact. energy: -0.732 local terms energy: -28.703299 where: bonds (distance) C4'-P energy: -3.075 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -4.782 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -108.758162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.792001 (E_RNA) where: Base-Base interactions energy: -69.932 where: short stacking energy: -33.461 Base-Backbone interact. energy: -0.030 local terms energy: -38.829168 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -108.936053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.936053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.936053 (E_RNA) where: Base-Base interactions energy: -74.455 where: short stacking energy: -30.960 Base-Backbone interact. energy: -1.768 local terms energy: -32.713443 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -101.611314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.611314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.611314 (E_RNA) where: Base-Base interactions energy: -64.853 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.002 local terms energy: -36.755872 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -104.355349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.355349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.367484 (E_RNA) where: Base-Base interactions energy: -66.810 where: short stacking energy: -30.812 Base-Backbone interact. energy: -0.007 local terms energy: -37.550808 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -103.102106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.102106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115358 (E_RNA) where: Base-Base interactions energy: -69.410 where: short stacking energy: -31.126 Base-Backbone interact. energy: -1.234 local terms energy: -32.471450 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.631 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -7.906 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: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -98.067682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.067682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.067682 (E_RNA) where: Base-Base interactions energy: -64.081 where: short stacking energy: -25.373 Base-Backbone interact. energy: -2.611 local terms energy: -31.375008 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -4.593 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.200000 Total energy: -98.124679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.124679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.306442 (E_RNA) where: Base-Base interactions energy: -63.234 where: short stacking energy: -23.411 Base-Backbone interact. energy: -1.346 local terms energy: -33.726558 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -4.275 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -94.409540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.482343 (E_RNA) where: Base-Base interactions energy: -59.066 where: short stacking energy: -24.007 Base-Backbone interact. energy: -0.223 local terms energy: -35.192530 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -6.522 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -98.670541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.670541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.688710 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -24.142 Base-Backbone interact. energy: -0.737 local terms energy: -33.535072 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -5.670 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -95.833018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.833018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.913740 (E_RNA) where: Base-Base interactions energy: -64.858 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.000 local terms energy: -31.055715 where: bonds (distance) C4'-P energy: -5.099 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -2.431 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -110.378107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.378107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.378107 (E_RNA) where: Base-Base interactions energy: -69.797 where: short stacking energy: -29.104 Base-Backbone interact. energy: -0.000 local terms energy: -40.581157 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.616 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 0.950000 Total energy: -105.323262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.324155 (E_RNA) where: Base-Base interactions energy: -70.130 where: short stacking energy: -29.567 Base-Backbone interact. energy: -0.471 local terms energy: -34.723260 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -8.242 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: 48 Temperature: 1.000000 Total energy: -104.172589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.172589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172589 (E_RNA) where: Base-Base interactions energy: -70.965 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.039 local terms energy: -33.168204 where: bonds (distance) C4'-P energy: -6.475 bonds (distance) P-C4' energy: -6.922 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -5.512 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -104.908922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.908922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.958243 (E_RNA) where: Base-Base interactions energy: -70.867 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.034 local terms energy: -34.056735 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -1.140 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -102.829905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.829905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.829905 (E_RNA) where: Base-Base interactions energy: -70.488 where: short stacking energy: -28.868 Base-Backbone interact. energy: -0.772 local terms energy: -31.570288 where: bonds (distance) C4'-P energy: -5.829 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -6.271 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.150000 Total energy: -99.607473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.607473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.654985 (E_RNA) where: Base-Base interactions energy: -68.216 where: short stacking energy: -29.641 Base-Backbone interact. energy: -0.006 local terms energy: -31.432675 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -4.337 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -8.463 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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -98.170873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.170873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.375890 (E_RNA) where: Base-Base interactions energy: -62.029 where: short stacking energy: -24.409 Base-Backbone interact. energy: -0.347 local terms energy: -36.000019 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -4.146 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -96.843647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.843647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.960098 (E_RNA) where: Base-Base interactions energy: -64.397 where: short stacking energy: -26.347 Base-Backbone interact. energy: -1.612 local terms energy: -30.951789 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -5.466 flat angles C4'-P-C4' energy: -4.774 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -92.427887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.427887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.427887 (E_RNA) where: Base-Base interactions energy: -64.829 where: short stacking energy: -26.093 Base-Backbone interact. energy: -0.595 local terms energy: -27.004284 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -2.293 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -92.158145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.158145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.184848 (E_RNA) where: Base-Base interactions energy: -63.087 where: short stacking energy: -24.416 Base-Backbone interact. energy: -0.054 local terms energy: -29.043538 where: bonds (distance) C4'-P energy: -4.392 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -107.487811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.487811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.755732 (E_RNA) where: Base-Base interactions energy: -68.975 where: short stacking energy: -29.339 Base-Backbone interact. energy: -1.011 local terms energy: -37.769771 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -107.145292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.145292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.145292 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -28.868 Base-Backbone interact. energy: -0.171 local terms energy: -38.319452 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -104.542386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.542386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.712060 (E_RNA) where: Base-Base interactions energy: -68.475 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.766 local terms energy: -35.471456 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.170 (S_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: 49 Temperature: 1.050000 Total energy: -102.204081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.204081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.219241 (E_RNA) where: Base-Base interactions energy: -70.674 where: short stacking energy: -30.316 Base-Backbone interact. energy: -1.119 local terms energy: -30.426160 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -5.544 flat angles C4'-P-C4' energy: -6.097 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -6.112 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -100.696766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.696766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.703924 (E_RNA) where: Base-Base interactions energy: -70.133 where: short stacking energy: -29.676 Base-Backbone interact. energy: -0.611 local terms energy: -29.959873 where: bonds (distance) C4'-P energy: -4.455 bonds (distance) P-C4' energy: -4.883 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -101.442626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.442626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.562088 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -25.695 Base-Backbone interact. energy: -1.357 local terms energy: -33.295918 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -5.466 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -99.606926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.606926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.644461 (E_RNA) where: Base-Base interactions energy: -71.155 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.049 local terms energy: -28.440258 where: bonds (distance) C4'-P energy: -4.662 bonds (distance) P-C4' energy: -6.460 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -6.551 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -92.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.886912 (E_RNA) where: Base-Base interactions energy: -62.001 where: short stacking energy: -22.746 Base-Backbone interact. energy: -0.572 local terms energy: -30.314168 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -4.516 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: 49 Temperature: 1.300000 Total energy: -93.346111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.346111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.626794 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -23.320 Base-Backbone interact. energy: -1.995 local terms energy: -31.458813 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -6.464 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -92.081295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.081295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.342215 (E_RNA) where: Base-Base interactions energy: -58.921 where: short stacking energy: -27.882 Base-Backbone interact. energy: -0.017 local terms energy: -33.404387 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -5.868 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: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -106.322093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.322093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.425825 (E_RNA) where: Base-Base interactions energy: -70.984 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.000 local terms energy: -35.441605 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -6.645 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -108.058137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.058137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.058137 (E_RNA) where: Base-Base interactions energy: -74.162 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.705 local terms energy: -33.191403 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -105.997698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.997698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.003063 (E_RNA) where: Base-Base interactions energy: -68.776 where: short stacking energy: -29.020 Base-Backbone interact. energy: -1.488 local terms energy: -35.739531 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.539 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -7.594 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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -104.230408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.230408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.230408 (E_RNA) where: Base-Base interactions energy: -69.200 where: short stacking energy: -33.605 Base-Backbone interact. energy: -0.012 local terms energy: -35.018148 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.100000 Total energy: -105.025705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.025705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.039652 (E_RNA) where: Base-Base interactions energy: -67.294 where: short stacking energy: -27.240 Base-Backbone interact. energy: -1.878 local terms energy: -35.867331 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -5.986 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -99.188241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.188241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.188241 (E_RNA) where: Base-Base interactions energy: -66.337 where: short stacking energy: -25.761 Base-Backbone interact. energy: -1.098 local terms energy: -31.752591 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -96.517355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.517355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.773466 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -26.294 Base-Backbone interact. energy: -1.446 local terms energy: -30.201849 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -4.583 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -92.156380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.156380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.182356 (E_RNA) where: Base-Base interactions energy: -60.050 where: short stacking energy: -25.769 Base-Backbone interact. energy: -0.070 local terms energy: -32.062388 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -5.676 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -95.267475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.267475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.335696 (E_RNA) where: Base-Base interactions energy: -64.563 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.361 local terms energy: -30.411739 where: bonds (distance) C4'-P energy: -4.909 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -4.329 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -7.310 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -96.305805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.305805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.329270 (E_RNA) where: Base-Base interactions energy: -60.168 where: short stacking energy: -21.029 Base-Backbone interact. energy: -0.729 local terms energy: -35.432710 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -110.387986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.387986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.419530 (E_RNA) where: Base-Base interactions energy: -71.694 where: short stacking energy: -26.764 Base-Backbone interact. energy: -1.828 local terms energy: -36.897410 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -106.884247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.884247 (E_RNA) where: Base-Base interactions energy: -72.324 where: short stacking energy: -28.201 Base-Backbone interact. energy: -0.531 local terms energy: -34.028781 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -103.558467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.558467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.570448 (E_RNA) where: Base-Base interactions energy: -69.410 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.467 local terms energy: -33.693715 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.452 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -103.072017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.072017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.266518 (E_RNA) where: Base-Base interactions energy: -67.310 where: short stacking energy: -31.854 Base-Backbone interact. energy: -1.477 local terms energy: -34.479924 where: bonds (distance) C4'-P energy: -6.077 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -7.961 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -99.425699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.425699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.527447 (E_RNA) where: Base-Base interactions energy: -64.610 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.012 local terms energy: -34.906193 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -101.405818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.405818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.405818 (E_RNA) where: Base-Base interactions energy: -67.739 where: short stacking energy: -26.675 Base-Backbone interact. energy: -0.003 local terms energy: -33.664432 where: bonds (distance) C4'-P energy: -4.451 bonds (distance) P-C4' energy: -5.910 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -101.010031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.010031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.018035 (E_RNA) where: Base-Base interactions energy: -68.852 where: short stacking energy: -26.474 Base-Backbone interact. energy: -1.210 local terms energy: -30.956300 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -5.680 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -96.073098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.073098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.073098 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -21.135 Base-Backbone interact. energy: -0.001 local terms energy: -30.945966 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -7.042 flat angles C4'-P-C4' energy: -6.862 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -96.651462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.651462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.798272 (E_RNA) where: Base-Base interactions energy: -63.604 where: short stacking energy: -29.777 Base-Backbone interact. energy: -0.000 local terms energy: -33.194505 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -6.202 flat angles C4'-P-C4' energy: -6.407 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -10.330 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -87.730515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.730515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.775054 (E_RNA) where: Base-Base interactions energy: -62.360 where: short stacking energy: -18.109 Base-Backbone interact. energy: -0.102 local terms energy: -25.312562 where: bonds (distance) C4'-P energy: -3.936 bonds (distance) P-C4' energy: -4.622 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -3.776 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: 52 Temperature: 0.900000 Total energy: -106.769649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.769649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.840369 (E_RNA) where: Base-Base interactions energy: -69.230 where: short stacking energy: -28.990 Base-Backbone interact. energy: -1.716 local terms energy: -35.894894 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -5.834 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -103.884375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.884375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.907190 (E_RNA) where: Base-Base interactions energy: -68.864 where: short stacking energy: -30.127 Base-Backbone interact. energy: -0.084 local terms energy: -34.959000 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -6.842 flat angles C4'-P-C4' energy: -7.537 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -102.150564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.150564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.235720 (E_RNA) where: Base-Base interactions energy: -69.174 where: short stacking energy: -25.654 Base-Backbone interact. energy: 0.061 local terms energy: -33.122656 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -5.729 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -102.614280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.614280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.868505 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -25.552 Base-Backbone interact. energy: -0.072 local terms energy: -34.369406 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -5.677 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -99.670086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.670086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.848334 (E_RNA) where: Base-Base interactions energy: -64.900 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.483 local terms energy: -34.465195 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -4.888 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -101.761094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.761094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.820726 (E_RNA) where: Base-Base interactions energy: -73.005 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.001 local terms energy: -28.814489 where: bonds (distance) C4'-P energy: -5.092 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -5.177 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -7.157 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -95.595953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.595953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.720354 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -21.812 Base-Backbone interact. energy: -0.492 local terms energy: -30.853983 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -94.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.452992 (E_RNA) where: Base-Base interactions energy: -60.555 where: short stacking energy: -21.772 Base-Backbone interact. energy: -0.258 local terms energy: -33.640033 where: bonds (distance) C4'-P energy: -6.205 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -6.470 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -97.154089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154089 (E_RNA) where: Base-Base interactions energy: -67.535 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.002 local terms energy: -29.617415 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -4.118 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -2.473 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -87.738015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.738015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.100345 (E_RNA) where: Base-Base interactions energy: -57.881 where: short stacking energy: -25.895 Base-Backbone interact. energy: -0.877 local terms energy: -29.342696 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -6.005 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -3.362 tors. eta vs tors. theta energy: -5.302 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: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -111.923610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.923610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.923610 (E_RNA) where: Base-Base interactions energy: -75.039 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.882 local terms energy: -36.002765 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -102.416496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.416496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.427472 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -25.903 Base-Backbone interact. energy: -0.018 local terms energy: -36.266510 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -107.535389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.535389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.535389 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.952 local terms energy: -34.046917 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -6.542 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: -0.000 (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: 53 Temperature: 1.050000 Total energy: -99.506650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.506650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.506650 (E_RNA) where: Base-Base interactions energy: -68.317 where: short stacking energy: -28.944 Base-Backbone interact. energy: -1.076 local terms energy: -30.113973 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -3.337 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -102.738180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.738180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.913826 (E_RNA) where: Base-Base interactions energy: -70.089 where: short stacking energy: -29.938 Base-Backbone interact. energy: -1.179 local terms energy: -31.644894 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -6.115 flat angles P-C4'-P energy: -1.682 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -102.231660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.231660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.237649 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -26.101 Base-Backbone interact. energy: -0.048 local terms energy: -33.400686 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -2.409 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -95.766721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.766721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.773193 (E_RNA) where: Base-Base interactions energy: -65.838 where: short stacking energy: -21.210 Base-Backbone interact. energy: -1.062 local terms energy: -28.873572 where: bonds (distance) C4'-P energy: -4.632 bonds (distance) P-C4' energy: -7.105 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -5.936 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -96.393675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.393675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.456329 (E_RNA) where: Base-Base interactions energy: -60.354 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.005 local terms energy: -36.097701 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -7.470 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -93.702468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.702468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.723424 (E_RNA) where: Base-Base interactions energy: -64.879 where: short stacking energy: -26.939 Base-Backbone interact. energy: -0.392 local terms energy: -28.452160 where: bonds (distance) C4'-P energy: -3.331 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -6.534 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -89.515318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.515318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.571000 (E_RNA) where: Base-Base interactions energy: -58.432 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.106 local terms energy: -31.033109 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -106.895224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.895224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.916283 (E_RNA) where: Base-Base interactions energy: -71.169 where: short stacking energy: -33.120 Base-Backbone interact. energy: -0.851 local terms energy: -34.897190 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -108.917625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.917625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.946873 (E_RNA) where: Base-Base interactions energy: -72.450 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.784 local terms energy: -35.712637 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -7.384 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -106.035311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.035311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.035311 (E_RNA) where: Base-Base interactions energy: -71.314 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.145 local terms energy: -34.576657 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -2.893 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.050000 Total energy: -105.423316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.423316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.423316 (E_RNA) where: Base-Base interactions energy: -66.348 where: short stacking energy: -23.983 Base-Backbone interact. energy: -0.972 local terms energy: -38.102790 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -98.041381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.041381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.082210 (E_RNA) where: Base-Base interactions energy: -66.032 where: short stacking energy: -26.750 Base-Backbone interact. energy: -0.449 local terms energy: -31.602046 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -5.790 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -6.377 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -101.090479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.090479 (E_RNA) where: Base-Base interactions energy: -66.273 where: short stacking energy: -25.698 Base-Backbone interact. energy: -1.012 local terms energy: -33.805808 where: bonds (distance) C4'-P energy: -5.838 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: -0.000 (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: 54 Temperature: 1.200000 Total energy: -96.716563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.716563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.726109 (E_RNA) where: Base-Base interactions energy: -63.822 where: short stacking energy: -23.738 Base-Backbone interact. energy: -0.018 local terms energy: -32.886121 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -8.189 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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -91.407308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.407308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.426780 (E_RNA) where: Base-Base interactions energy: -63.069 where: short stacking energy: -20.834 Base-Backbone interact. energy: -0.004 local terms energy: -28.353922 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -5.313 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -5.055 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -93.665189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.665189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766683 (E_RNA) where: Base-Base interactions energy: -55.835 where: short stacking energy: -18.981 Base-Backbone interact. energy: -0.651 local terms energy: -37.281423 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -6.281 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -6.372 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.490759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.490759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.663971 (E_RNA) where: Base-Base interactions energy: -61.506 where: short stacking energy: -22.815 Base-Backbone interact. energy: -0.160 local terms energy: -27.998246 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -7.593 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -109.284507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.284507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.306143 (E_RNA) where: Base-Base interactions energy: -73.094 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.267 local terms energy: -35.945384 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -6.524 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -105.788402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.788402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865583 (E_RNA) where: Base-Base interactions energy: -71.404 where: short stacking energy: -28.654 Base-Backbone interact. energy: -0.096 local terms energy: -34.365440 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -7.016 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -105.405852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.405852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.416300 (E_RNA) where: Base-Base interactions energy: -70.964 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.515 local terms energy: -33.937537 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -105.062317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.062317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.203046 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -32.599 Base-Backbone interact. energy: -0.943 local terms energy: -36.057621 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -102.182189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.182189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.182189 (E_RNA) where: Base-Base interactions energy: -67.171 where: short stacking energy: -23.234 Base-Backbone interact. energy: -0.002 local terms energy: -35.009306 where: bonds (distance) C4'-P energy: -4.416 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -97.741882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.741882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.755822 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -27.327 Base-Backbone interact. energy: -0.758 local terms energy: -30.762853 where: bonds (distance) C4'-P energy: -5.481 bonds (distance) P-C4' energy: -6.339 flat angles C4'-P-C4' energy: -5.921 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -6.721 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -100.927058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.927058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.928819 (E_RNA) where: Base-Base interactions energy: -66.810 where: short stacking energy: -27.619 Base-Backbone interact. energy: -0.536 local terms energy: -33.583182 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -6.681 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -6.891 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -95.136305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.136305 (E_RNA) where: Base-Base interactions energy: -67.431 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.073 local terms energy: -27.632361 where: bonds (distance) C4'-P energy: -5.111 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -6.848 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.300000 Total energy: -94.431146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.431146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.629796 (E_RNA) where: Base-Base interactions energy: -60.205 where: short stacking energy: -24.871 Base-Backbone interact. energy: -0.924 local terms energy: -33.501493 where: bonds (distance) C4'-P energy: -4.214 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.475 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -87.517999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.517999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.521336 (E_RNA) where: Base-Base interactions energy: -60.525 where: short stacking energy: -20.107 Base-Backbone interact. energy: -0.566 local terms energy: -26.431224 where: bonds (distance) C4'-P energy: -2.935 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -7.025 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -5.209 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -108.717848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.717848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.717848 (E_RNA) where: Base-Base interactions energy: -71.771 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.791 local terms energy: -36.155790 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.621 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -105.668614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.668614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.668614 (E_RNA) where: Base-Base interactions energy: -68.641 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.744 local terms energy: -36.282950 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -106.188394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.188394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.188394 (E_RNA) where: Base-Base interactions energy: -70.782 where: short stacking energy: -30.091 Base-Backbone interact. energy: -0.570 local terms energy: -34.836073 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -5.830 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -6.931 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -107.227362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.227362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.227362 (E_RNA) where: Base-Base interactions energy: -70.932 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.497 local terms energy: -35.798605 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -98.621345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.621345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.671583 (E_RNA) where: Base-Base interactions energy: -68.417 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.594 local terms energy: -29.661295 where: bonds (distance) C4'-P energy: -6.167 bonds (distance) P-C4' energy: -5.830 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -5.968 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -100.061660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.061660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.098214 (E_RNA) where: Base-Base interactions energy: -65.200 where: short stacking energy: -25.639 Base-Backbone interact. energy: -1.813 local terms energy: -33.085269 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.380 flat angles C4'-P-C4' energy: -5.961 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -92.579873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.579873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.579873 (E_RNA) where: Base-Base interactions energy: -61.391 where: short stacking energy: -20.461 Base-Backbone interact. energy: -1.326 local terms energy: -29.862664 where: bonds (distance) C4'-P energy: -4.718 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -93.161673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.161673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.466775 (E_RNA) where: Base-Base interactions energy: -57.590 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.149 local terms energy: -35.727610 where: bonds (distance) C4'-P energy: -8.200 bonds (distance) P-C4' energy: -7.346 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -90.892918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.937829 (E_RNA) where: Base-Base interactions energy: -62.782 where: short stacking energy: -20.330 Base-Backbone interact. energy: -0.009 local terms energy: -28.146786 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -5.998 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -4.631 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -84.114307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.114307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.196171 (E_RNA) where: Base-Base interactions energy: -61.056 where: short stacking energy: -26.054 Base-Backbone interact. energy: -0.044 local terms energy: -23.097124 where: bonds (distance) C4'-P energy: -1.692 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -3.565 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -107.616802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.616802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.806417 (E_RNA) where: Base-Base interactions energy: -71.822 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.507 local terms energy: -35.476694 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -6.241 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -107.373344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.373344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.373344 (E_RNA) where: Base-Base interactions energy: -70.298 where: short stacking energy: -30.111 Base-Backbone interact. energy: -0.473 local terms energy: -36.601892 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -111.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.753972 (E_RNA) where: Base-Base interactions energy: -74.735 where: short stacking energy: -30.016 Base-Backbone interact. energy: 0.050 local terms energy: -37.068251 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -4.432 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 1.050000 Total energy: -105.355346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.355346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.409183 (E_RNA) where: Base-Base interactions energy: -68.991 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.507 local terms energy: -35.911487 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.756 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -9.147 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: 57 Temperature: 1.100000 Total energy: -108.866055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.866055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.962423 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.617 local terms energy: -36.611122 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -105.423564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.423564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.431136 (E_RNA) where: Base-Base interactions energy: -68.168 where: short stacking energy: -29.428 Base-Backbone interact. energy: -1.319 local terms energy: -35.944011 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -7.574 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -102.047630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.047630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.147582 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.246 local terms energy: -34.577869 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.010 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -93.493730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.493730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.554268 (E_RNA) where: Base-Base interactions energy: -59.266 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.970 local terms energy: -33.318258 where: bonds (distance) C4'-P energy: -6.457 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.344 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -96.847660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.847660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.920212 (E_RNA) where: Base-Base interactions energy: -63.599 where: short stacking energy: -25.950 Base-Backbone interact. energy: 0.062 local terms energy: -33.383799 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -95.489524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.489524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.433511 (E_RNA) where: Base-Base interactions energy: -68.283 where: short stacking energy: -24.713 Base-Backbone interact. energy: -0.595 local terms energy: -27.555523 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -4.081 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -109.134860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.134860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.134860 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -29.438 Base-Backbone interact. energy: -0.840 local terms energy: -38.750054 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -9.040 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: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -105.679913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679913 (E_RNA) where: Base-Base interactions energy: -65.679 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.938 local terms energy: -39.062304 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -107.954870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.954870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.009314 (E_RNA) where: Base-Base interactions energy: -71.325 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.643 local terms energy: -36.041268 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -6.068 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -100.972692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.972692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.972692 (E_RNA) where: Base-Base interactions energy: -67.826 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.691 local terms energy: -32.455961 where: bonds (distance) C4'-P energy: -3.795 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.100000 Total energy: -104.817492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.817492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.817492 (E_RNA) where: Base-Base interactions energy: -71.491 where: short stacking energy: -25.923 Base-Backbone interact. energy: 0.231 local terms energy: -33.557895 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.089 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -97.740457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.740457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.740457 (E_RNA) where: Base-Base interactions energy: -67.904 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.001 local terms energy: -29.836055 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -3.769 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 1.200000 Total energy: -96.334503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.334503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.384022 (E_RNA) where: Base-Base interactions energy: -62.371 where: short stacking energy: -21.207 Base-Backbone interact. energy: -0.075 local terms energy: -33.937893 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -6.260 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -93.378295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.378295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.784385 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -23.774 Base-Backbone interact. energy: -0.399 local terms energy: -34.665407 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -91.754623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.754623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.864359 (E_RNA) where: Base-Base interactions energy: -59.995 where: short stacking energy: -20.331 Base-Backbone interact. energy: -0.015 local terms energy: -31.854250 where: bonds (distance) C4'-P energy: -6.118 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -3.231 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -84.871348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.871348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.026204 (E_RNA) where: Base-Base interactions energy: -59.967 where: short stacking energy: -31.537 Base-Backbone interact. energy: 0.058 local terms energy: -25.116990 where: bonds (distance) C4'-P energy: -4.479 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -3.773 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -105.895619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.895619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.952647 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.220 local terms energy: -36.997261 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -8.871 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -102.463885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.463885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.535893 (E_RNA) where: Base-Base interactions energy: -66.557 where: short stacking energy: -33.052 Base-Backbone interact. energy: -0.005 local terms energy: -35.974084 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -6.647 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -8.190 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: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -102.876574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.876574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.117482 (E_RNA) where: Base-Base interactions energy: -71.983 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.180 local terms energy: -30.955053 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -5.410 flat angles C4'-P-C4' energy: -5.352 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.295444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.295444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.324902 (E_RNA) where: Base-Base interactions energy: -62.765 where: short stacking energy: -24.531 Base-Backbone interact. energy: -1.004 local terms energy: -39.556374 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -101.101563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.101563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.161404 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.021 local terms energy: -38.246837 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -88.623331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.623331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.527383 (E_RNA) where: Base-Base interactions energy: -53.724 where: short stacking energy: -22.383 Base-Backbone interact. energy: -0.013 local terms energy: -35.790383 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -95.200194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.200194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.651982 (E_RNA) where: Base-Base interactions energy: -66.952 where: short stacking energy: -24.505 Base-Backbone interact. energy: -0.175 local terms energy: -28.524424 where: bonds (distance) C4'-P energy: -5.564 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.452 (S_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: 59 Temperature: 1.250000 Total energy: -95.019867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.019867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.158975 (E_RNA) where: Base-Base interactions energy: -62.690 where: short stacking energy: -20.176 Base-Backbone interact. energy: -0.395 local terms energy: -32.074144 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -8.460 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -91.642564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.642564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.731287 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -29.070 Base-Backbone interact. energy: -0.002 local terms energy: -31.179235 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -1.238 tors. eta vs tors. theta energy: -9.500 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -53.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.843390 (E_RNA) where: Base-Base interactions energy: -28.691 where: short stacking energy: -16.644 Base-Backbone interact. energy: -0.427 local terms energy: -27.724950 where: bonds (distance) C4'-P energy: -5.337 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -8.032 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 3.013 (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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -107.167206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.167206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.279180 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -30.965 Base-Backbone interact. energy: -0.547 local terms energy: -36.209479 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -106.202992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.202992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.202992 (E_RNA) where: Base-Base interactions energy: -71.341 where: short stacking energy: -30.108 Base-Backbone interact. energy: -0.108 local terms energy: -34.754334 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.536 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -102.979784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.979784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.979784 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -25.709 Base-Backbone interact. energy: -0.006 local terms energy: -35.410388 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.050000 Total energy: -104.186123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.186123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187104 (E_RNA) where: Base-Base interactions energy: -69.492 where: short stacking energy: -30.919 Base-Backbone interact. energy: -0.001 local terms energy: -34.693835 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -6.047 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -9.099 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -100.483554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.483554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.483554 (E_RNA) where: Base-Base interactions energy: -66.175 where: short stacking energy: -25.585 Base-Backbone interact. energy: 0.788 local terms energy: -35.097497 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.150000 Total energy: -93.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.463917 (E_RNA) where: Base-Base interactions energy: -64.067 where: short stacking energy: -32.106 Base-Backbone interact. energy: -0.054 local terms energy: -30.343020 where: bonds (distance) C4'-P energy: -4.557 bonds (distance) P-C4' energy: -6.414 flat angles C4'-P-C4' energy: -6.374 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.582 (S_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: 60 Temperature: 1.200000 Total energy: -93.550346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.621918 (E_RNA) where: Base-Base interactions energy: -62.136 where: short stacking energy: -22.657 Base-Backbone interact. energy: -0.003 local terms energy: -31.483113 where: bonds (distance) C4'-P energy: -7.762 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.475 flat angles P-C4'-P energy: -2.418 tors. eta vs tors. theta energy: -7.744 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -90.914931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.914931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.914931 (E_RNA) where: Base-Base interactions energy: -59.596 where: short stacking energy: -21.208 Base-Backbone interact. energy: -0.073 local terms energy: -31.245854 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.432 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.300000 Total energy: -93.738037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.738037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.744160 (E_RNA) where: Base-Base interactions energy: -63.760 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.001 local terms energy: -29.983698 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -4.787 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -2.170 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -68.151241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.151241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.423610 (E_RNA) where: Base-Base interactions energy: -44.324 where: short stacking energy: -18.759 Base-Backbone interact. energy: -1.114 local terms energy: -23.985593 where: bonds (distance) C4'-P energy: -5.519 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -1.742 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -108.926194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.926194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.936811 (E_RNA) where: Base-Base interactions energy: -73.760 where: short stacking energy: -28.423 Base-Backbone interact. energy: -0.000 local terms energy: -35.176417 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.206 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -6.237 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: 61 Temperature: 0.950000 Total energy: -103.821377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.821377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.843097 (E_RNA) where: Base-Base interactions energy: -70.813 where: short stacking energy: -30.603 Base-Backbone interact. energy: 0.220 local terms energy: -33.249744 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.093 flat angles C4'-P-C4' energy: -4.756 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -8.206 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -106.110512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.110512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.110512 (E_RNA) where: Base-Base interactions energy: -70.171 where: short stacking energy: -27.594 Base-Backbone interact. energy: -1.051 local terms energy: -34.888711 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -2.504 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -106.317695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.317695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.480982 (E_RNA) where: Base-Base interactions energy: -67.215 where: short stacking energy: -30.320 Base-Backbone interact. energy: -0.863 local terms energy: -38.403363 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -102.239617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.239617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328335 (E_RNA) where: Base-Base interactions energy: -67.106 where: short stacking energy: -26.574 Base-Backbone interact. energy: -0.431 local terms energy: -34.791402 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -96.861892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.861892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.899782 (E_RNA) where: Base-Base interactions energy: -65.651 where: short stacking energy: -26.476 Base-Backbone interact. energy: -0.006 local terms energy: -31.243014 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -6.801 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -5.158 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -102.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.795140 (E_RNA) where: Base-Base interactions energy: -67.119 where: short stacking energy: -25.445 Base-Backbone interact. energy: -0.661 local terms energy: -35.014662 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -94.835262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.835262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.839891 (E_RNA) where: Base-Base interactions energy: -65.422 where: short stacking energy: -25.032 Base-Backbone interact. energy: -0.003 local terms energy: -29.414250 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -5.426 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -5.935 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -86.832680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.832680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.942161 (E_RNA) where: Base-Base interactions energy: -58.158 where: short stacking energy: -21.184 Base-Backbone interact. energy: -0.096 local terms energy: -28.687768 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -2.915 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -4.563 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -85.856586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.856586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.983388 (E_RNA) where: Base-Base interactions energy: -51.363 where: short stacking energy: -21.559 Base-Backbone interact. energy: -0.001 local terms energy: -34.619004 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -5.050 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -108.204594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.204594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.281177 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -28.423 Base-Backbone interact. energy: -2.073 local terms energy: -36.552587 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -6.728 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -107.351981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.351981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.357691 (E_RNA) where: Base-Base interactions energy: -68.005 where: short stacking energy: -28.391 Base-Backbone interact. energy: -0.002 local terms energy: -39.351230 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -9.176 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -109.983427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.983427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.994461 (E_RNA) where: Base-Base interactions energy: -73.940 where: short stacking energy: -31.678 Base-Backbone interact. energy: -0.000 local terms energy: -36.054659 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -100.973491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.973491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.982119 (E_RNA) where: Base-Base interactions energy: -68.551 where: short stacking energy: -29.647 Base-Backbone interact. energy: 0.076 local terms energy: -32.507719 where: bonds (distance) C4'-P energy: -5.898 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -6.741 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -102.900096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.900096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.930343 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.303 local terms energy: -38.553808 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -102.954923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.954923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.954923 (E_RNA) where: Base-Base interactions energy: -69.466 where: short stacking energy: -27.517 Base-Backbone interact. energy: -0.004 local terms energy: -33.484770 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -8.153 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: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -101.263985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.263985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.263985 (E_RNA) where: Base-Base interactions energy: -65.205 where: short stacking energy: -23.672 Base-Backbone interact. energy: -0.368 local terms energy: -35.690623 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: -0.000 (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: 62 Temperature: 1.250000 Total energy: -92.796275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.796275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.921951 (E_RNA) where: Base-Base interactions energy: -61.511 where: short stacking energy: -25.347 Base-Backbone interact. energy: -0.648 local terms energy: -30.763213 where: bonds (distance) C4'-P energy: -7.120 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -7.501 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -94.100182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.100182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.203942 (E_RNA) where: Base-Base interactions energy: -62.455 where: short stacking energy: -23.048 Base-Backbone interact. energy: -0.811 local terms energy: -30.937713 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -5.717 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -96.543126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.543126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.544150 (E_RNA) where: Base-Base interactions energy: -66.589 where: short stacking energy: -25.953 Base-Backbone interact. energy: -0.002 local terms energy: -29.953125 where: bonds (distance) C4'-P energy: -6.057 bonds (distance) P-C4' energy: -5.758 flat angles C4'-P-C4' energy: -4.473 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -111.646421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.646421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.694518 (E_RNA) where: Base-Base interactions energy: -71.103 where: short stacking energy: -27.945 Base-Backbone interact. energy: -0.908 local terms energy: -39.683500 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -109.077730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.077730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.077730 (E_RNA) where: Base-Base interactions energy: -70.629 where: short stacking energy: -26.480 Base-Backbone interact. energy: -0.708 local terms energy: -37.741010 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -6.956 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: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -105.803719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.803719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.803719 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -30.773 Base-Backbone interact. energy: -0.755 local terms energy: -34.886551 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -6.389 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -109.616237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.616237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.616237 (E_RNA) where: Base-Base interactions energy: -73.635 where: short stacking energy: -32.600 Base-Backbone interact. energy: -0.000 local terms energy: -35.980620 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -104.398055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.398055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.406934 (E_RNA) where: Base-Base interactions energy: -68.776 where: short stacking energy: -27.317 Base-Backbone interact. energy: -1.407 local terms energy: -34.224440 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.176 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -6.885 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: 63 Temperature: 1.150000 Total energy: -98.590661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.590661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.627489 (E_RNA) where: Base-Base interactions energy: -63.418 where: short stacking energy: -20.117 Base-Backbone interact. energy: -0.005 local terms energy: -35.204393 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.691 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -7.675 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: 63 Temperature: 1.200000 Total energy: -93.655045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.655045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.745638 (E_RNA) where: Base-Base interactions energy: -58.718 where: short stacking energy: -21.452 Base-Backbone interact. energy: -0.242 local terms energy: -34.785486 where: bonds (distance) C4'-P energy: -5.270 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -99.625424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625424 (E_RNA) where: Base-Base interactions energy: -67.910 where: short stacking energy: -25.763 Base-Backbone interact. energy: -0.513 local terms energy: -31.201765 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -1.194 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: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -95.425607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.425607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.425607 (E_RNA) where: Base-Base interactions energy: -62.104 where: short stacking energy: -23.743 Base-Backbone interact. energy: -0.016 local terms energy: -33.305567 where: bonds (distance) C4'-P energy: -6.392 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -3.180 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -90.932601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.932601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.115936 (E_RNA) where: Base-Base interactions energy: -59.084 where: short stacking energy: -21.754 Base-Backbone interact. energy: -1.268 local terms energy: -30.764044 where: bonds (distance) C4'-P energy: -5.341 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -108.623752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.623752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.712786 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.054 local terms energy: -40.096692 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -8.900 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -107.852698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.852698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.852698 (E_RNA) where: Base-Base interactions energy: -66.289 where: short stacking energy: -27.288 Base-Backbone interact. energy: -1.450 local terms energy: -40.113456 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -104.807957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.892608 (E_RNA) where: Base-Base interactions energy: -67.270 where: short stacking energy: -30.219 Base-Backbone interact. energy: -0.086 local terms energy: -37.536974 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.369 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -8.450 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -105.096118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.096118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.136340 (E_RNA) where: Base-Base interactions energy: -69.699 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.000 local terms energy: -35.437599 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -5.112 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -99.553914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.553914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.553914 (E_RNA) where: Base-Base interactions energy: -65.223 where: short stacking energy: -23.672 Base-Backbone interact. energy: -0.000 local terms energy: -34.330513 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -98.599513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.599513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.636640 (E_RNA) where: Base-Base interactions energy: -68.006 where: short stacking energy: -28.755 Base-Backbone interact. energy: -0.000 local terms energy: -30.630434 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -3.820 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -5.938 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -98.784669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.784669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.805979 (E_RNA) where: Base-Base interactions energy: -66.517 where: short stacking energy: -27.469 Base-Backbone interact. energy: -0.377 local terms energy: -31.911533 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -6.532 flat angles C4'-P-C4' energy: -6.133 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -7.785 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -96.341473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.341473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.352016 (E_RNA) where: Base-Base interactions energy: -63.950 where: short stacking energy: -25.658 Base-Backbone interact. energy: -0.484 local terms energy: -31.918916 where: bonds (distance) C4'-P energy: -4.463 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -88.744510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.744510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.838268 (E_RNA) where: Base-Base interactions energy: -59.444 where: short stacking energy: -25.308 Base-Backbone interact. energy: 0.895 local terms energy: -30.288917 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -4.260 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -91.131185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.131185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.421033 (E_RNA) where: Base-Base interactions energy: -56.705 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.784 local terms energy: -33.932200 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -109.331195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.411985 (E_RNA) where: Base-Base interactions energy: -71.671 where: short stacking energy: -31.201 Base-Backbone interact. energy: -0.047 local terms energy: -37.694245 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -2.925 tors. eta vs tors. theta energy: -8.207 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -111.007509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.007509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.007509 (E_RNA) where: Base-Base interactions energy: -76.328 where: short stacking energy: -31.780 Base-Backbone interact. energy: -0.122 local terms energy: -34.557402 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -3.918 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -105.011055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.011055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.011055 (E_RNA) where: Base-Base interactions energy: -72.008 where: short stacking energy: -29.052 Base-Backbone interact. energy: -1.000 local terms energy: -32.003814 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.025 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -103.167500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.167500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.177908 (E_RNA) where: Base-Base interactions energy: -65.709 where: short stacking energy: -26.717 Base-Backbone interact. energy: -0.769 local terms energy: -36.700626 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -5.380 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -7.970 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: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -100.343811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.343811 (E_RNA) where: Base-Base interactions energy: -67.001 where: short stacking energy: -26.674 Base-Backbone interact. energy: -1.411 local terms energy: -31.932288 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -4.457 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -102.807520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.807520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807520 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.490 local terms energy: -30.746283 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -2.361 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -101.553101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.553101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561101 (E_RNA) where: Base-Base interactions energy: -69.773 where: short stacking energy: -27.562 Base-Backbone interact. energy: -0.396 local terms energy: -31.392097 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.905 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -90.707294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.707294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.711007 (E_RNA) where: Base-Base interactions energy: -60.203 where: short stacking energy: -23.071 Base-Backbone interact. energy: -0.753 local terms energy: -29.754237 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -6.217 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -3.368 tors. eta vs tors. theta energy: -5.678 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -94.893706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.893706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.903661 (E_RNA) where: Base-Base interactions energy: -62.293 where: short stacking energy: -20.133 Base-Backbone interact. energy: -0.333 local terms energy: -32.277124 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -4.484 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -83.733998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.733998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.047928 (E_RNA) where: Base-Base interactions energy: -57.980 where: short stacking energy: -22.332 Base-Backbone interact. energy: -0.026 local terms energy: -26.042755 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -3.268 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -108.421691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.421691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.421691 (E_RNA) where: Base-Base interactions energy: -74.394 where: short stacking energy: -30.181 Base-Backbone interact. energy: -0.199 local terms energy: -33.828829 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -1.961 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.000 (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: 66 Temperature: 0.950000 Total energy: -105.263100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.275344 (E_RNA) where: Base-Base interactions energy: -67.781 where: short stacking energy: -27.966 Base-Backbone interact. energy: -0.706 local terms energy: -36.787589 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.862 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -7.010 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -105.502403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.502403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.539906 (E_RNA) where: Base-Base interactions energy: -73.280 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.269 local terms energy: -31.990689 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -6.990 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -102.879808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.879808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.879808 (E_RNA) where: Base-Base interactions energy: -66.853 where: short stacking energy: -24.705 Base-Backbone interact. energy: -0.001 local terms energy: -36.025074 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -104.028507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.028507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.028507 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -25.631 Base-Backbone interact. energy: -1.886 local terms energy: -36.168155 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -4.211 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -9.479 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -105.345471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.345471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.356943 (E_RNA) where: Base-Base interactions energy: -66.971 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.162 local terms energy: -38.224658 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -8.453 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: 66 Temperature: 1.200000 Total energy: -97.836254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.836254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.841854 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -24.536 Base-Backbone interact. energy: -0.003 local terms energy: -34.534759 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -1.900 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -90.017395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.017395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.160505 (E_RNA) where: Base-Base interactions energy: -60.327 where: short stacking energy: -23.423 Base-Backbone interact. energy: -0.300 local terms energy: -29.534325 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -4.205 flat angles C4'-P-C4' energy: -7.161 flat angles P-C4'-P energy: -2.707 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -93.938156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.938156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.993893 (E_RNA) where: Base-Base interactions energy: -61.788 where: short stacking energy: -22.851 Base-Backbone interact. energy: 0.370 local terms energy: -32.575571 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -4.749 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -6.803 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -82.204342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.204342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.219592 (E_RNA) where: Base-Base interactions energy: -55.838 where: short stacking energy: -23.509 Base-Backbone interact. energy: -0.168 local terms energy: -26.212941 where: bonds (distance) C4'-P energy: -3.715 bonds (distance) P-C4' energy: -6.822 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -3.674 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: 67 Temperature: 0.900000 Total energy: -108.577031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.577031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.611734 (E_RNA) where: Base-Base interactions energy: -70.377 where: short stacking energy: -30.269 Base-Backbone interact. energy: -1.325 local terms energy: -36.909995 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -7.183 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -99.126557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.126557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.126557 (E_RNA) where: Base-Base interactions energy: -70.119 where: short stacking energy: -31.349 Base-Backbone interact. energy: -0.001 local terms energy: -29.006468 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -5.770 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.000000 Total energy: -103.968418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.968418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.987908 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -27.464 Base-Backbone interact. energy: -1.381 local terms energy: -33.978165 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -106.997619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.997619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002443 (E_RNA) where: Base-Base interactions energy: -70.578 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.535 local terms energy: -35.889450 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -102.959999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.959999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.012838 (E_RNA) where: Base-Base interactions energy: -71.220 where: short stacking energy: -27.430 Base-Backbone interact. energy: -1.141 local terms energy: -30.651952 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -4.674 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -4.365 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: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -96.904266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.904266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.043534 (E_RNA) where: Base-Base interactions energy: -61.723 where: short stacking energy: -26.124 Base-Backbone interact. energy: -1.786 local terms energy: -33.535330 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -0.957 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -92.849203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.849203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.859647 (E_RNA) where: Base-Base interactions energy: -61.285 where: short stacking energy: -21.734 Base-Backbone interact. energy: -0.006 local terms energy: -31.568467 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -92.542686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.542686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.583305 (E_RNA) where: Base-Base interactions energy: -63.551 where: short stacking energy: -24.346 Base-Backbone interact. energy: -0.197 local terms energy: -28.835923 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -4.956 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -88.493966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.493966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.621456 (E_RNA) where: Base-Base interactions energy: -58.907 where: short stacking energy: -23.849 Base-Backbone interact. energy: -0.034 local terms energy: -29.680149 where: bonds (distance) C4'-P energy: -5.378 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -6.699 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -81.432626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.432626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.526928 (E_RNA) where: Base-Base interactions energy: -57.135 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.017 local terms energy: -24.375257 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -6.485 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -1.651 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -109.188631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.199986 (E_RNA) where: Base-Base interactions energy: -73.230 where: short stacking energy: -26.468 Base-Backbone interact. energy: 0.180 local terms energy: -36.150673 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -6.081 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: 68 Temperature: 0.950000 Total energy: -110.189257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.189257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.222212 (E_RNA) where: Base-Base interactions energy: -69.683 where: short stacking energy: -31.161 Base-Backbone interact. energy: -1.331 local terms energy: -39.207869 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -104.360143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.360143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.360143 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.290 local terms energy: -37.976549 where: bonds (distance) C4'-P energy: -8.523 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -102.213697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.213697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.213697 (E_RNA) where: Base-Base interactions energy: -67.836 where: short stacking energy: -26.163 Base-Backbone interact. energy: -2.339 local terms energy: -32.038496 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -5.586 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -5.725 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -100.938222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.938222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.041926 (E_RNA) where: Base-Base interactions energy: -66.197 where: short stacking energy: -28.379 Base-Backbone interact. energy: -0.441 local terms energy: -34.404247 where: bonds (distance) C4'-P energy: -4.632 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -7.903 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -101.462967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.462967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.654085 (E_RNA) where: Base-Base interactions energy: -68.179 where: short stacking energy: -30.386 Base-Backbone interact. energy: -0.122 local terms energy: -33.353423 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -4.014 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -97.161610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.161610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.203863 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.399 local terms energy: -31.766617 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -7.338 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: 68 Temperature: 1.250000 Total energy: -96.463972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.463972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.577718 (E_RNA) where: Base-Base interactions energy: -60.668 where: short stacking energy: -26.793 Base-Backbone interact. energy: -1.439 local terms energy: -34.470314 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -4.674 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -91.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.565625 (E_RNA) where: Base-Base interactions energy: -63.727 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.017 local terms energy: -27.821164 where: bonds (distance) C4'-P energy: -5.766 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -1.198 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -70.957798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.957798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.957798 (E_RNA) where: Base-Base interactions energy: -48.343 where: short stacking energy: -16.299 Base-Backbone interact. energy: -0.002 local terms energy: -22.613168 where: bonds (distance) C4'-P energy: -3.846 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -4.199 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -107.804643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.804643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.850585 (E_RNA) where: Base-Base interactions energy: -68.494 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.899 local terms energy: -38.457385 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -108.521745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.521745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.571629 (E_RNA) where: Base-Base interactions energy: -70.492 where: short stacking energy: -27.166 Base-Backbone interact. energy: -1.438 local terms energy: -36.641661 where: bonds (distance) C4'-P energy: -6.396 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -8.591 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -103.904237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.904237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.923151 (E_RNA) where: Base-Base interactions energy: -68.197 where: short stacking energy: -28.444 Base-Backbone interact. energy: -0.073 local terms energy: -35.653958 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -102.574695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.574695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.575993 (E_RNA) where: Base-Base interactions energy: -67.593 where: short stacking energy: -25.547 Base-Backbone interact. energy: -0.138 local terms energy: -34.844240 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.172 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -8.687 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -100.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.947488 (E_RNA) where: Base-Base interactions energy: -67.427 where: short stacking energy: -26.551 Base-Backbone interact. energy: -0.912 local terms energy: -32.608736 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -5.901 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -100.267442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.267442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.296940 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -30.019 Base-Backbone interact. energy: -0.216 local terms energy: -31.851911 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -98.385704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.385704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.453934 (E_RNA) where: Base-Base interactions energy: -66.785 where: short stacking energy: -23.384 Base-Backbone interact. energy: 1.408 local terms energy: -33.076765 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -97.727400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.727400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741570 (E_RNA) where: Base-Base interactions energy: -68.206 where: short stacking energy: -30.052 Base-Backbone interact. energy: -0.612 local terms energy: -28.923679 where: bonds (distance) C4'-P energy: -4.020 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -3.529 tors. eta vs tors. theta energy: -5.965 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -99.624168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.624168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.624168 (E_RNA) where: Base-Base interactions energy: -64.097 where: short stacking energy: -25.312 Base-Backbone interact. energy: -0.137 local terms energy: -35.390316 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -5.805 flat angles C4'-P-C4' energy: -6.823 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -91.485254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.485254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.526209 (E_RNA) where: Base-Base interactions energy: -60.096 where: short stacking energy: -20.289 Base-Backbone interact. energy: -2.257 local terms energy: -29.173305 where: bonds (distance) C4'-P energy: -4.641 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -5.635 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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -109.640281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.640281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.743395 (E_RNA) where: Base-Base interactions energy: -71.546 where: short stacking energy: -29.831 Base-Backbone interact. energy: -0.768 local terms energy: -37.429919 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -5.704 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -106.806563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.806563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.840281 (E_RNA) where: Base-Base interactions energy: -67.668 where: short stacking energy: -27.432 Base-Backbone interact. energy: -0.620 local terms energy: -38.552206 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -107.327479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.368921 (E_RNA) where: Base-Base interactions energy: -70.506 where: short stacking energy: -28.558 Base-Backbone interact. energy: -0.070 local terms energy: -36.793501 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -9.042 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -105.012218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.024134 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -29.034 Base-Backbone interact. energy: -1.140 local terms energy: -35.194771 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -5.856 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -101.675026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.789548 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -30.373 Base-Backbone interact. energy: -1.718 local terms energy: -27.546274 where: bonds (distance) C4'-P energy: -5.286 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: 0.809 tors. eta vs tors. theta energy: -7.123 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: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -103.663198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.663198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.871179 (E_RNA) where: Base-Base interactions energy: -69.836 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.579 local terms energy: -33.455936 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -4.867 flat angles P-C4'-P energy: -4.307 tors. eta vs tors. theta energy: -9.387 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -98.063612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.063612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.276972 (E_RNA) where: Base-Base interactions energy: -67.077 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.849 local terms energy: -30.351347 where: bonds (distance) C4'-P energy: -1.672 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -5.935 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: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -101.189659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.189659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.460566 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -24.577 Base-Backbone interact. energy: -2.312 local terms energy: -36.103581 where: bonds (distance) C4'-P energy: -6.407 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -94.220002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.220002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.295863 (E_RNA) where: Base-Base interactions energy: -62.146 where: short stacking energy: -28.930 Base-Backbone interact. energy: -0.745 local terms energy: -31.405435 where: bonds (distance) C4'-P energy: -5.848 bonds (distance) P-C4' energy: -5.506 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -90.183151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.183151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.197674 (E_RNA) where: Base-Base interactions energy: -57.388 where: short stacking energy: -19.982 Base-Backbone interact. energy: -0.510 local terms energy: -32.300194 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -3.632 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: 71 Temperature: 0.900000 Total energy: -109.740044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.740044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.761259 (E_RNA) where: Base-Base interactions energy: -70.283 where: short stacking energy: -28.709 Base-Backbone interact. energy: -1.355 local terms energy: -38.122920 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -109.415324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.415324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.435556 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.757 local terms energy: -36.383893 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -9.845 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -105.324994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.324994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.409126 (E_RNA) where: Base-Base interactions energy: -67.242 where: short stacking energy: -26.771 Base-Backbone interact. energy: -0.765 local terms energy: -37.402160 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -103.830370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.830370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.882340 (E_RNA) where: Base-Base interactions energy: -68.730 where: short stacking energy: -29.097 Base-Backbone interact. energy: -0.941 local terms energy: -34.210886 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -6.279 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -101.340128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.376368 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -31.041 Base-Backbone interact. energy: 0.712 local terms energy: -34.800716 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -93.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.806685 (E_RNA) where: Base-Base interactions energy: -65.710 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.077 local terms energy: -28.019239 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -3.892 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -1.380 tors. eta vs tors. theta energy: -7.408 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -100.621784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.621784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.650415 (E_RNA) where: Base-Base interactions energy: -67.554 where: short stacking energy: -26.717 Base-Backbone interact. energy: -0.668 local terms energy: -32.429179 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -93.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.239394 (E_RNA) where: Base-Base interactions energy: -63.284 where: short stacking energy: -23.616 Base-Backbone interact. energy: 0.103 local terms energy: -30.058277 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -1.464 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -94.692285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.692285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.692285 (E_RNA) where: Base-Base interactions energy: -60.855 where: short stacking energy: -23.501 Base-Backbone interact. energy: -0.459 local terms energy: -33.378089 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -86.837119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.837119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.972202 (E_RNA) where: Base-Base interactions energy: -49.769 where: short stacking energy: -19.451 Base-Backbone interact. energy: -0.710 local terms energy: -36.492808 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -6.425 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -110.917143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.917143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.917143 (E_RNA) where: Base-Base interactions energy: -69.662 where: short stacking energy: -30.265 Base-Backbone interact. energy: -2.100 local terms energy: -39.155114 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -106.443240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.443240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.443726 (E_RNA) where: Base-Base interactions energy: -68.480 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.000 local terms energy: -37.963756 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -6.132 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -106.133763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.133763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.147858 (E_RNA) where: Base-Base interactions energy: -67.635 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.717 local terms energy: -37.795515 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -102.461044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.461044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465073 (E_RNA) where: Base-Base interactions energy: -64.707 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.376 local terms energy: -37.382835 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -6.370 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -92.701102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.701102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.723149 (E_RNA) where: Base-Base interactions energy: -65.382 where: short stacking energy: -25.451 Base-Backbone interact. energy: -0.056 local terms energy: -27.284383 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -4.085 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -98.923514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.923514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.948720 (E_RNA) where: Base-Base interactions energy: -65.867 where: short stacking energy: -28.370 Base-Backbone interact. energy: -0.407 local terms energy: -32.674309 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -4.272 flat angles C4'-P-C4' energy: -6.898 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -7.089 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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -94.170348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.170348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.296623 (E_RNA) where: Base-Base interactions energy: -61.980 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.874 local terms energy: -31.442919 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -3.351 tors. eta vs tors. theta energy: -6.142 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -95.046098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.046098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.130599 (E_RNA) where: Base-Base interactions energy: -60.551 where: short stacking energy: -23.385 Base-Backbone interact. energy: -0.075 local terms energy: -34.505200 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -90.319241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.319241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.337380 (E_RNA) where: Base-Base interactions energy: -62.856 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.339 local terms energy: -27.141684 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -2.443 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -84.302151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.302151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.338000 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -18.102 Base-Backbone interact. energy: -0.060 local terms energy: -25.625383 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -5.328 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -108.740983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.740983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.790624 (E_RNA) where: Base-Base interactions energy: -70.711 where: short stacking energy: -29.245 Base-Backbone interact. energy: -0.545 local terms energy: -37.534310 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -109.331958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.381574 (E_RNA) where: Base-Base interactions energy: -70.080 where: short stacking energy: -28.801 Base-Backbone interact. energy: -1.284 local terms energy: -38.017599 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -7.380 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: 73 Temperature: 1.000000 Total energy: -103.682622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.682622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.711604 (E_RNA) where: Base-Base interactions energy: -69.124 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.002 local terms energy: -34.585632 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -6.210 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: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -98.387279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.525955 (E_RNA) where: Base-Base interactions energy: -67.826 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.694 local terms energy: -30.006149 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -0.391 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -102.410923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.410923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.432106 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -23.924 Base-Backbone interact. energy: -0.609 local terms energy: -33.495231 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -107.781554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.781554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796970 (E_RNA) where: Base-Base interactions energy: -66.401 where: short stacking energy: -24.941 Base-Backbone interact. energy: -2.197 local terms energy: -39.199599 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -97.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.669720 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.075 local terms energy: -33.970115 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -5.167 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: 73 Temperature: 1.250000 Total energy: -95.063232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.063232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.063232 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -20.717 Base-Backbone interact. energy: -0.324 local terms energy: -31.906933 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -91.186092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.186092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.259361 (E_RNA) where: Base-Base interactions energy: -61.564 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.187 local terms energy: -29.508848 where: bonds (distance) C4'-P energy: -3.515 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.699 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -92.783118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.783118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.931059 (E_RNA) where: Base-Base interactions energy: -61.836 where: short stacking energy: -27.890 Base-Backbone interact. energy: -2.343 local terms energy: -28.751571 where: bonds (distance) C4'-P energy: -4.649 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -4.095 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -111.035907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.035907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.063882 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.443 local terms energy: -38.285096 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -8.231 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: 74 Temperature: 0.950000 Total energy: -107.835904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.835904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.890351 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.273 local terms energy: -37.247084 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -5.960 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -107.527363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.527363 (E_RNA) where: Base-Base interactions energy: -73.201 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.500 local terms energy: -33.826292 where: bonds (distance) C4'-P energy: -4.511 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -5.336 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -101.514180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.514180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.663235 (E_RNA) where: Base-Base interactions energy: -70.097 where: short stacking energy: -28.137 Base-Backbone interact. energy: -1.150 local terms energy: -30.415583 where: bonds (distance) C4'-P energy: -5.608 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -96.141633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.141633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.141633 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -23.673 Base-Backbone interact. energy: -0.578 local terms energy: -33.253165 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -5.940 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -103.951293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.951293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.977584 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.029 Base-Backbone interact. energy: -0.076 local terms energy: -32.225648 where: bonds (distance) C4'-P energy: -5.800 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -1.930 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -96.121624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.121624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.194080 (E_RNA) where: Base-Base interactions energy: -62.185 where: short stacking energy: -22.939 Base-Backbone interact. energy: -0.001 local terms energy: -34.008441 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -4.878 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -89.009082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.009082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.276864 (E_RNA) where: Base-Base interactions energy: -53.653 where: short stacking energy: -20.151 Base-Backbone interact. energy: -0.217 local terms energy: -35.407524 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -90.213987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.213987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.227907 (E_RNA) where: Base-Base interactions energy: -57.568 where: short stacking energy: -23.039 Base-Backbone interact. energy: -0.951 local terms energy: -31.709170 where: bonds (distance) C4'-P energy: -6.233 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.544 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -5.466 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -101.682712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.682712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.710322 (E_RNA) where: Base-Base interactions energy: -66.050 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.303 local terms energy: -35.357513 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -9.070 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -107.972151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.972151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.972151 (E_RNA) where: Base-Base interactions energy: -71.832 where: short stacking energy: -33.303 Base-Backbone interact. energy: -1.020 local terms energy: -35.120745 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 0.950000 Total energy: -106.858841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.858841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.858841 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -29.691 Base-Backbone interact. energy: -0.000 local terms energy: -35.003594 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -109.841634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.841634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.841634 (E_RNA) where: Base-Base interactions energy: -73.020 where: short stacking energy: -31.191 Base-Backbone interact. energy: -0.136 local terms energy: -36.684831 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.050000 Total energy: -102.093980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.093980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.094195 (E_RNA) where: Base-Base interactions energy: -68.727 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.000 local terms energy: -33.367325 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -4.629 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -96.337467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.337467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.340101 (E_RNA) where: Base-Base interactions energy: -63.917 where: short stacking energy: -26.393 Base-Backbone interact. energy: -0.793 local terms energy: -31.630712 where: bonds (distance) C4'-P energy: -3.850 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -94.806455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.806455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.847083 (E_RNA) where: Base-Base interactions energy: -65.756 where: short stacking energy: -23.909 Base-Backbone interact. energy: -0.206 local terms energy: -28.884296 where: bonds (distance) C4'-P energy: -3.945 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -4.704 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -100.662338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.662338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.726125 (E_RNA) where: Base-Base interactions energy: -64.820 where: short stacking energy: -27.851 Base-Backbone interact. energy: -0.580 local terms energy: -35.326124 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -6.409 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -7.755 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: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -99.815507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.815507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.815507 (E_RNA) where: Base-Base interactions energy: -67.891 where: short stacking energy: -27.258 Base-Backbone interact. energy: 0.562 local terms energy: -32.485919 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -3.751 tors. eta vs tors. theta energy: -6.984 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -93.828147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.828147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.843224 (E_RNA) where: Base-Base interactions energy: -59.587 where: short stacking energy: -24.886 Base-Backbone interact. energy: -0.195 local terms energy: -34.061139 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -2.933 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -95.785666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.029290 (E_RNA) where: Base-Base interactions energy: -59.367 where: short stacking energy: -22.635 Base-Backbone interact. energy: -1.003 local terms energy: -35.658667 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -8.093 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -108.553221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.553221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.613853 (E_RNA) where: Base-Base interactions energy: -72.160 where: short stacking energy: -29.526 Base-Backbone interact. energy: -0.070 local terms energy: -36.383984 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -6.634 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -102.062352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.062352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.062352 (E_RNA) where: Base-Base interactions energy: -64.648 where: short stacking energy: -31.165 Base-Backbone interact. energy: -0.001 local terms energy: -37.414089 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -5.647 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 1.000000 Total energy: -104.464844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.464844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.508377 (E_RNA) where: Base-Base interactions energy: -65.914 where: short stacking energy: -25.722 Base-Backbone interact. energy: -1.289 local terms energy: -37.305735 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -106.096351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.096351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125077 (E_RNA) where: Base-Base interactions energy: -70.613 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.859 local terms energy: -34.653202 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -100.856370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.856370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.856370 (E_RNA) where: Base-Base interactions energy: -65.497 where: short stacking energy: -28.184 Base-Backbone interact. energy: -0.483 local terms energy: -34.876880 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -6.284 flat angles P-C4'-P energy: -2.119 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -98.664318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.664318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.664318 (E_RNA) where: Base-Base interactions energy: -64.614 where: short stacking energy: -20.717 Base-Backbone interact. energy: -0.323 local terms energy: -33.727196 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -3.487 tors. eta vs tors. theta energy: -3.945 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -98.026382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.026382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032519 (E_RNA) where: Base-Base interactions energy: -65.556 where: short stacking energy: -27.062 Base-Backbone interact. energy: -0.493 local terms energy: -31.982781 where: bonds (distance) C4'-P energy: -6.250 bonds (distance) P-C4' energy: -7.231 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -5.702 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -94.249223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.249223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.266091 (E_RNA) where: Base-Base interactions energy: -58.665 where: short stacking energy: -26.644 Base-Backbone interact. energy: -0.765 local terms energy: -34.835859 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.117 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -7.827 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: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -89.904255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.148642 (E_RNA) where: Base-Base interactions energy: -60.145 where: short stacking energy: -20.432 Base-Backbone interact. energy: -0.165 local terms energy: -29.838813 where: bonds (distance) C4'-P energy: -4.313 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -4.340 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -94.168419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.168419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.501444 (E_RNA) where: Base-Base interactions energy: -55.878 where: short stacking energy: -18.994 Base-Backbone interact. energy: -1.710 local terms energy: -36.913090 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.333 (S_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: 77 Temperature: 0.900000 Total energy: -109.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.654195 (E_RNA) where: Base-Base interactions energy: -71.626 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.495 local terms energy: -37.533166 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.268 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -104.330604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.330604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.349096 (E_RNA) where: Base-Base interactions energy: -66.013 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.047 local terms energy: -38.289291 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -103.898975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.898975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.904819 (E_RNA) where: Base-Base interactions energy: -69.966 where: short stacking energy: -24.757 Base-Backbone interact. energy: -0.305 local terms energy: -33.633942 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -103.127072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.127072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.127072 (E_RNA) where: Base-Base interactions energy: -69.121 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.775 local terms energy: -33.230960 where: bonds (distance) C4'-P energy: -6.313 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -99.726797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.726797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.726797 (E_RNA) where: Base-Base interactions energy: -69.120 where: short stacking energy: -25.754 Base-Backbone interact. energy: -0.225 local terms energy: -30.381824 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.182 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -94.176998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.176998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.225935 (E_RNA) where: Base-Base interactions energy: -63.218 where: short stacking energy: -24.755 Base-Backbone interact. energy: -1.020 local terms energy: -29.987324 where: bonds (distance) C4'-P energy: -5.778 bonds (distance) P-C4' energy: -6.910 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -4.917 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: 77 Temperature: 1.200000 Total energy: -102.285342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.285342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.330998 (E_RNA) where: Base-Base interactions energy: -70.565 where: short stacking energy: -28.806 Base-Backbone interact. energy: -1.440 local terms energy: -30.326041 where: bonds (distance) C4'-P energy: -2.240 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -93.709128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.709128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.709128 (E_RNA) where: Base-Base interactions energy: -62.557 where: short stacking energy: -26.223 Base-Backbone interact. energy: 0.444 local terms energy: -31.595706 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -4.403 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.300000 Total energy: -93.965078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.965078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.084572 (E_RNA) where: Base-Base interactions energy: -61.677 where: short stacking energy: -24.068 Base-Backbone interact. energy: -0.090 local terms energy: -32.317588 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -5.935 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -88.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.670694 (E_RNA) where: Base-Base interactions energy: -60.753 where: short stacking energy: -25.484 Base-Backbone interact. energy: -0.601 local terms energy: -27.316246 where: bonds (distance) C4'-P energy: -4.454 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -3.588 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -107.708508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.708508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.708508 (E_RNA) where: Base-Base interactions energy: -72.223 where: short stacking energy: -29.500 Base-Backbone interact. energy: 0.811 local terms energy: -36.296987 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -7.567 flat angles C4'-P-C4' energy: -5.924 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -106.584270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.584270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.584270 (E_RNA) where: Base-Base interactions energy: -70.685 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.229 local terms energy: -35.670093 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -100.599515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.599515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.627725 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -26.681 Base-Backbone interact. energy: -0.471 local terms energy: -33.738296 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -104.344257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.365225 (E_RNA) where: Base-Base interactions energy: -71.545 where: short stacking energy: -34.753 Base-Backbone interact. energy: -0.000 local terms energy: -32.820315 where: bonds (distance) C4'-P energy: -5.316 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -7.208 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -92.763081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.763081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.808904 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -22.370 Base-Backbone interact. energy: -0.252 local terms energy: -33.443030 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -5.911 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -98.300846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.300846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.378516 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -22.200 Base-Backbone interact. energy: -0.695 local terms energy: -35.427688 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -7.513 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -97.981068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.981068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.017557 (E_RNA) where: Base-Base interactions energy: -66.747 where: short stacking energy: -28.608 Base-Backbone interact. energy: -0.290 local terms energy: -30.980322 where: bonds (distance) C4'-P energy: -4.367 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -6.357 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -7.499 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -96.193826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.193826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.193826 (E_RNA) where: Base-Base interactions energy: -62.387 where: short stacking energy: -27.060 Base-Backbone interact. energy: -0.847 local terms energy: -32.959922 where: bonds (distance) C4'-P energy: -5.774 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -91.530672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.530672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.530672 (E_RNA) where: Base-Base interactions energy: -63.158 where: short stacking energy: -21.297 Base-Backbone interact. energy: -0.030 local terms energy: -28.342483 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -5.293 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -3.909 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -94.747784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.747784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.794423 (E_RNA) where: Base-Base interactions energy: -61.642 where: short stacking energy: -21.167 Base-Backbone interact. energy: -1.031 local terms energy: -32.121435 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -109.902504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.902504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.902504 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -30.389 Base-Backbone interact. energy: -0.013 local terms energy: -35.339956 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -2.801 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -107.521351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.542341 (E_RNA) where: Base-Base interactions energy: -71.089 where: short stacking energy: -29.587 Base-Backbone interact. energy: -1.258 local terms energy: -35.194816 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -4.068 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -105.623965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.623965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.686958 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -30.366 Base-Backbone interact. energy: -0.052 local terms energy: -36.242072 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -102.170329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.170329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.188302 (E_RNA) where: Base-Base interactions energy: -64.024 where: short stacking energy: -21.330 Base-Backbone interact. energy: -0.725 local terms energy: -37.439727 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -6.063 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -8.051 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: 79 Temperature: 1.100000 Total energy: -103.797113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.797113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.797113 (E_RNA) where: Base-Base interactions energy: -67.483 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.377 local terms energy: -35.937847 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -5.613 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -103.254108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.254108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.254108 (E_RNA) where: Base-Base interactions energy: -68.571 where: short stacking energy: -27.041 Base-Backbone interact. energy: -1.343 local terms energy: -33.339824 where: bonds (distance) C4'-P energy: -3.787 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -6.331 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -96.040644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.040644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.182233 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.290 local terms energy: -33.583448 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.331 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -8.741 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -100.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.580466 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -26.335 Base-Backbone interact. energy: -0.985 local terms energy: -37.297882 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -89.842163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.842163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.040317 (E_RNA) where: Base-Base interactions energy: -58.643 where: short stacking energy: -24.740 Base-Backbone interact. energy: -0.623 local terms energy: -30.774600 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -3.306 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -94.448648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.448648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.448648 (E_RNA) where: Base-Base interactions energy: -63.226 where: short stacking energy: -23.396 Base-Backbone interact. energy: -1.263 local terms energy: -29.959437 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -4.529 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -5.506 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -105.010191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.010191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.034923 (E_RNA) where: Base-Base interactions energy: -65.631 where: short stacking energy: -26.701 Base-Backbone interact. energy: -1.334 local terms energy: -38.069200 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -105.051705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.051705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.061251 (E_RNA) where: Base-Base interactions energy: -68.521 where: short stacking energy: -28.974 Base-Backbone interact. energy: -0.075 local terms energy: -36.465393 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -9.379 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -106.015942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.015942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.033615 (E_RNA) where: Base-Base interactions energy: -69.815 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.536 local terms energy: -35.683058 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -6.231 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -103.207288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.207288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.244081 (E_RNA) where: Base-Base interactions energy: -69.759 where: short stacking energy: -26.976 Base-Backbone interact. energy: -0.226 local terms energy: -33.259013 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -7.460 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -102.554277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.554277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.554277 (E_RNA) where: Base-Base interactions energy: -68.608 where: short stacking energy: -31.896 Base-Backbone interact. energy: -0.198 local terms energy: -33.748678 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -102.295818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.295818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373367 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -28.251 Base-Backbone interact. energy: -0.001 local terms energy: -35.872979 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -8.032 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -93.834991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.834991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.978053 (E_RNA) where: Base-Base interactions energy: -62.112 where: short stacking energy: -22.801 Base-Backbone interact. energy: -0.203 local terms energy: -31.663274 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -3.987 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -94.115870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.118353 (E_RNA) where: Base-Base interactions energy: -61.294 where: short stacking energy: -20.974 Base-Backbone interact. energy: -0.276 local terms energy: -32.547818 where: bonds (distance) C4'-P energy: -5.692 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -7.579 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: 80 Temperature: 1.300000 Total energy: -90.987647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.987647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.997399 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -23.757 Base-Backbone interact. energy: -0.046 local terms energy: -26.255597 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -5.055 flat angles C4'-P-C4' energy: -6.784 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -3.444 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: 80 Temperature: 1.350000 Total energy: -96.307127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.307127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.344979 (E_RNA) where: Base-Base interactions energy: -63.138 where: short stacking energy: -19.785 Base-Backbone interact. energy: -0.001 local terms energy: -33.206491 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -5.715 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -111.696930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.696930 (E_RNA) where: Base-Base interactions energy: -69.566 where: short stacking energy: -27.301 Base-Backbone interact. energy: -1.302 local terms energy: -40.828600 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -107.582356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.582356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.603558 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.000 local terms energy: -35.352968 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -104.693165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693165 (E_RNA) where: Base-Base interactions energy: -70.762 where: short stacking energy: -27.509 Base-Backbone interact. energy: -0.169 local terms energy: -33.762713 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -101.828358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.828358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.051356 (E_RNA) where: Base-Base interactions energy: -67.926 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.857 local terms energy: -33.268243 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -7.165 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -8.304 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -103.855815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.855815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.993006 (E_RNA) where: Base-Base interactions energy: -65.906 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.003 local terms energy: -38.083859 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -6.972 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -99.508123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.508123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.582687 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -25.813 Base-Backbone interact. energy: -0.001 local terms energy: -35.164738 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -106.082111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.082111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.101570 (E_RNA) where: Base-Base interactions energy: -68.653 where: short stacking energy: -26.107 Base-Backbone interact. energy: -0.058 local terms energy: -37.391191 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -89.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.452215 (E_RNA) where: Base-Base interactions energy: -59.332 where: short stacking energy: -20.906 Base-Backbone interact. energy: -1.693 local terms energy: -28.427336 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -6.128 flat angles C4'-P-C4' energy: -6.054 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -92.811513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.811513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.813026 (E_RNA) where: Base-Base interactions energy: -61.037 where: short stacking energy: -23.088 Base-Backbone interact. energy: -1.844 local terms energy: -29.931710 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -6.227 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -4.912 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -94.606281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.606281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.612769 (E_RNA) where: Base-Base interactions energy: -63.067 where: short stacking energy: -22.576 Base-Backbone interact. energy: -0.595 local terms energy: -30.950212 where: bonds (distance) C4'-P energy: -5.394 bonds (distance) P-C4' energy: -7.754 flat angles C4'-P-C4' energy: -4.963 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -110.219408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.219408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402433 (E_RNA) where: Base-Base interactions energy: -73.021 where: short stacking energy: -29.843 Base-Backbone interact. energy: -1.118 local terms energy: -36.263908 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.183 (S_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: -106.184251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.184251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.184728 (E_RNA) where: Base-Base interactions energy: -67.323 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.009 local terms energy: -38.852611 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -6.381 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: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -102.182418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.182418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.203070 (E_RNA) where: Base-Base interactions energy: -66.432 where: short stacking energy: -26.167 Base-Backbone interact. energy: -1.350 local terms energy: -34.421387 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -4.800 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -6.417 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -104.862778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.862778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.877974 (E_RNA) where: Base-Base interactions energy: -70.506 where: short stacking energy: -31.170 Base-Backbone interact. energy: -2.009 local terms energy: -32.363301 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -5.707 flat angles C4'-P-C4' energy: -7.058 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -8.304 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -98.835384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.835384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.555019 (E_RNA) where: Base-Base interactions energy: -58.300 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.947 local terms energy: -40.307370 where: bonds (distance) C4'-P energy: -7.696 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 0.720 (S_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: 82 Temperature: 1.150000 Total energy: -98.688866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.688866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.688866 (E_RNA) where: Base-Base interactions energy: -69.692 where: short stacking energy: -30.830 Base-Backbone interact. energy: -0.824 local terms energy: -28.172784 where: bonds (distance) C4'-P energy: -4.806 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -5.556 flat angles P-C4'-P energy: -1.740 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -97.920125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.920125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.086456 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -24.762 Base-Backbone interact. energy: -0.460 local terms energy: -35.457942 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -97.669507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.669507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.802546 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -24.768 Base-Backbone interact. energy: -0.002 local terms energy: -32.972584 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -89.097614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.097614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.097614 (E_RNA) where: Base-Base interactions energy: -62.918 where: short stacking energy: -25.347 Base-Backbone interact. energy: -0.508 local terms energy: -25.671383 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -4.026 flat angles P-C4'-P energy: -2.100 tors. eta vs tors. theta energy: -6.470 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -91.256395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.256395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.335492 (E_RNA) where: Base-Base interactions energy: -56.431 where: short stacking energy: -23.393 Base-Backbone interact. energy: -0.081 local terms energy: -34.823230 where: bonds (distance) C4'-P energy: -5.614 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -7.385 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -107.623506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.623506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.624339 (E_RNA) where: Base-Base interactions energy: -73.413 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.000 local terms energy: -34.210975 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -4.947 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -105.150094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.150094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.197436 (E_RNA) where: Base-Base interactions energy: -71.569 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.370 local terms energy: -33.257618 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -6.094 flat angles P-C4'-P energy: -3.045 tors. eta vs tors. theta energy: -8.269 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -102.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.835533 (E_RNA) where: Base-Base interactions energy: -69.107 where: short stacking energy: -28.759 Base-Backbone interact. energy: -0.109 local terms energy: -33.618866 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -5.918 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: 83 Temperature: 1.050000 Total energy: -105.682640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.682640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.711932 (E_RNA) where: Base-Base interactions energy: -72.684 where: short stacking energy: -29.688 Base-Backbone interact. energy: -0.574 local terms energy: -32.453129 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -5.540 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -99.161377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.161377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.197779 (E_RNA) where: Base-Base interactions energy: -64.798 where: short stacking energy: -27.441 Base-Backbone interact. energy: -1.071 local terms energy: -33.328745 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -1.479 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -99.256923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.284485 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -23.238 Base-Backbone interact. energy: 0.826 local terms energy: -33.796291 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.471 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -5.325 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -95.918548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.918548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.959439 (E_RNA) where: Base-Base interactions energy: -63.366 where: short stacking energy: -23.494 Base-Backbone interact. energy: -1.056 local terms energy: -31.537827 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -7.735 flat angles P-C4'-P energy: -3.059 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -99.125209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.125209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.199882 (E_RNA) where: Base-Base interactions energy: -62.220 where: short stacking energy: -22.234 Base-Backbone interact. energy: -1.076 local terms energy: -35.904214 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -95.836347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.836347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.836347 (E_RNA) where: Base-Base interactions energy: -59.895 where: short stacking energy: -22.653 Base-Backbone interact. energy: -0.604 local terms energy: -35.337912 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -2.852 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -92.820561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.820561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.900649 (E_RNA) where: Base-Base interactions energy: -58.357 where: short stacking energy: -23.676 Base-Backbone interact. energy: -0.000 local terms energy: -34.543711 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -6.031 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -107.430165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.430165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.430165 (E_RNA) where: Base-Base interactions energy: -70.833 where: short stacking energy: -28.274 Base-Backbone interact. energy: -0.382 local terms energy: -36.215013 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -5.650 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -111.302028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.302028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.304747 (E_RNA) where: Base-Base interactions energy: -70.352 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.801 local terms energy: -40.152105 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -104.003382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.003382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.032429 (E_RNA) where: Base-Base interactions energy: -70.493 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.573 local terms energy: -32.967261 where: bonds (distance) C4'-P energy: -3.453 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -7.916 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -101.805826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.805826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.142419 (E_RNA) where: Base-Base interactions energy: -64.540 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.060 local terms energy: -37.542189 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -96.406720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.406720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.519365 (E_RNA) where: Base-Base interactions energy: -62.508 where: short stacking energy: -25.691 Base-Backbone interact. energy: -0.070 local terms energy: -33.941294 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -5.017 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -99.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900683 (E_RNA) where: Base-Base interactions energy: -61.364 where: short stacking energy: -25.170 Base-Backbone interact. energy: -0.000 local terms energy: -38.536464 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.372 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -97.460044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.460044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.568519 (E_RNA) where: Base-Base interactions energy: -62.531 where: short stacking energy: -24.719 Base-Backbone interact. energy: -1.101 local terms energy: -33.936637 where: bonds (distance) C4'-P energy: -4.338 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -95.388754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.388754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.388754 (E_RNA) where: Base-Base interactions energy: -61.475 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.240 local terms energy: -33.673643 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -90.101634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.101634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.116829 (E_RNA) where: Base-Base interactions energy: -60.329 where: short stacking energy: -23.863 Base-Backbone interact. energy: -0.710 local terms energy: -29.077689 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -4.617 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -94.141817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.141817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.141817 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -26.219 Base-Backbone interact. energy: 0.125 local terms energy: -28.267899 where: bonds (distance) C4'-P energy: -4.028 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -110.952660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.952660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.984722 (E_RNA) where: Base-Base interactions energy: -71.699 where: short stacking energy: -30.059 Base-Backbone interact. energy: -1.983 local terms energy: -37.302548 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -104.453629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.453629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.453629 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -26.703 Base-Backbone interact. energy: -1.262 local terms energy: -33.773092 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -1.903 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.000000 Total energy: -107.194475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.194475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.194475 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -30.720 Base-Backbone interact. energy: -1.404 local terms energy: -34.542040 where: bonds (distance) C4'-P energy: -2.426 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -100.583288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.583288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.614196 (E_RNA) where: Base-Base interactions energy: -63.636 where: short stacking energy: -25.054 Base-Backbone interact. energy: -1.648 local terms energy: -35.330508 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -98.650034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.650034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.705379 (E_RNA) where: Base-Base interactions energy: -64.488 where: short stacking energy: -24.929 Base-Backbone interact. energy: -0.030 local terms energy: -34.186898 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.387 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -6.634 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: 85 Temperature: 1.150000 Total energy: -96.577597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.577597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.619438 (E_RNA) where: Base-Base interactions energy: -63.062 where: short stacking energy: -26.120 Base-Backbone interact. energy: -0.201 local terms energy: -33.356528 where: bonds (distance) C4'-P energy: -5.813 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -5.978 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -101.068813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.068813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.068813 (E_RNA) where: Base-Base interactions energy: -67.824 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.000 local terms energy: -33.244122 where: bonds (distance) C4'-P energy: -6.070 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -98.849384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.849384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.920292 (E_RNA) where: Base-Base interactions energy: -63.663 where: short stacking energy: -22.790 Base-Backbone interact. energy: -0.932 local terms energy: -34.325549 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -6.924 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -7.366 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -85.774170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.774170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.053180 (E_RNA) where: Base-Base interactions energy: -55.536 where: short stacking energy: -22.432 Base-Backbone interact. energy: -0.785 local terms energy: -29.732828 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -4.840 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -89.795304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.795304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.864682 (E_RNA) where: Base-Base interactions energy: -62.909 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.286 local terms energy: -26.670317 where: bonds (distance) C4'-P energy: -2.024 bonds (distance) P-C4' energy: -5.738 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -5.180 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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -104.533174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.533174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.566391 (E_RNA) where: Base-Base interactions energy: -69.191 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.006 local terms energy: -35.369944 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -7.368 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: 86 Temperature: 0.950000 Total energy: -107.876550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.876550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.889835 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -30.095 Base-Backbone interact. energy: -1.001 local terms energy: -35.963523 where: bonds (distance) C4'-P energy: -6.437 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.636 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -9.514 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -104.817736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.817736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.820822 (E_RNA) where: Base-Base interactions energy: -71.466 where: short stacking energy: -31.449 Base-Backbone interact. energy: -0.001 local terms energy: -33.353569 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -6.652 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -6.381 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -104.062766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.062766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.071137 (E_RNA) where: Base-Base interactions energy: -68.201 where: short stacking energy: -27.070 Base-Backbone interact. energy: -0.632 local terms energy: -35.238456 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -9.052 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -97.647819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.647819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.721700 (E_RNA) where: Base-Base interactions energy: -62.105 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.027 local terms energy: -35.589818 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -97.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.319453 (E_RNA) where: Base-Base interactions energy: -63.170 where: short stacking energy: -26.968 Base-Backbone interact. energy: -0.911 local terms energy: -33.238286 where: bonds (distance) C4'-P energy: -6.115 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -99.311171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.311171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.421379 (E_RNA) where: Base-Base interactions energy: -65.967 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.755 local terms energy: -32.698859 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -6.280 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -99.781572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.805420 (E_RNA) where: Base-Base interactions energy: -66.483 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.250 local terms energy: -33.072841 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -2.962 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -91.495795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.495795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.495795 (E_RNA) where: Base-Base interactions energy: -65.432 where: short stacking energy: -24.957 Base-Backbone interact. energy: -0.420 local terms energy: -25.643564 where: bonds (distance) C4'-P energy: -3.582 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -4.276 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -93.566845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.566845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.621531 (E_RNA) where: Base-Base interactions energy: -61.605 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.046 local terms energy: -31.970572 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -107.954809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.954809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.042164 (E_RNA) where: Base-Base interactions energy: -72.430 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.496 local terms energy: -35.116917 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -7.407 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -7.765 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -105.038194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.038194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.077321 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -28.391 Base-Backbone interact. energy: -0.059 local terms energy: -35.698641 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -109.464768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.464768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.465314 (E_RNA) where: Base-Base interactions energy: -71.684 where: short stacking energy: -29.346 Base-Backbone interact. energy: -1.240 local terms energy: -36.541355 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.965 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -106.705827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.705827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.720007 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -30.065 Base-Backbone interact. energy: -1.994 local terms energy: -39.017441 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -8.939 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -96.991012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.991012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.991012 (E_RNA) where: Base-Base interactions energy: -64.117 where: short stacking energy: -24.380 Base-Backbone interact. energy: 0.013 local terms energy: -32.887326 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -96.659016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.659016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.719277 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -24.845 Base-Backbone interact. energy: -0.604 local terms energy: -29.831688 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -4.172 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -2.670 tors. eta vs tors. theta energy: -8.896 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -98.717949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.717949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.775115 (E_RNA) where: Base-Base interactions energy: -63.631 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.453 local terms energy: -34.691066 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -100.431072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.631863 (E_RNA) where: Base-Base interactions energy: -64.759 where: short stacking energy: -28.595 Base-Backbone interact. energy: -0.069 local terms energy: -35.804176 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -2.195 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -93.184357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.184357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.184357 (E_RNA) where: Base-Base interactions energy: -63.703 where: short stacking energy: -20.980 Base-Backbone interact. energy: 0.070 local terms energy: -29.551238 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.028 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -3.614 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -91.063180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.063180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.063180 (E_RNA) where: Base-Base interactions energy: -63.964 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.047 local terms energy: -27.051571 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -5.271 flat angles C4'-P-C4' energy: -5.648 flat angles P-C4'-P energy: -2.874 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -107.731323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.731323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.793762 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -28.744 Base-Backbone interact. energy: -0.044 local terms energy: -36.740800 where: bonds (distance) C4'-P energy: -6.819 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -3.575 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -107.596211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.596211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.680861 (E_RNA) where: Base-Base interactions energy: -70.323 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.481 local terms energy: -36.876621 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -7.974 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -103.612562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.612562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.896123 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -26.651 Base-Backbone interact. energy: -0.795 local terms energy: -36.904996 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -105.361282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.361282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391114 (E_RNA) where: Base-Base interactions energy: -68.821 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.028 local terms energy: -36.542935 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -101.150654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.150654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.179666 (E_RNA) where: Base-Base interactions energy: -69.479 where: short stacking energy: -30.292 Base-Backbone interact. energy: -1.003 local terms energy: -30.697984 where: bonds (distance) C4'-P energy: -6.888 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -4.001 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -96.318807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.318807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.318807 (E_RNA) where: Base-Base interactions energy: -64.090 where: short stacking energy: -25.615 Base-Backbone interact. energy: -1.835 local terms energy: -30.394295 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: 0.128 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.200000 Total energy: -101.621499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.621499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695912 (E_RNA) where: Base-Base interactions energy: -67.180 where: short stacking energy: -28.764 Base-Backbone interact. energy: -0.693 local terms energy: -33.822862 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -5.358 flat angles C4'-P-C4' energy: -6.250 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -94.940646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.940646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.088057 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -25.883 Base-Backbone interact. energy: -0.055 local terms energy: -28.476778 where: bonds (distance) C4'-P energy: -3.965 bonds (distance) P-C4' energy: -7.349 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -6.311 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -92.100050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.100050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.195545 (E_RNA) where: Base-Base interactions energy: -67.862 where: short stacking energy: -28.413 Base-Backbone interact. energy: -0.290 local terms energy: -24.043910 where: bonds (distance) C4'-P energy: -3.539 bonds (distance) P-C4' energy: -3.983 flat angles C4'-P-C4' energy: -5.525 flat angles P-C4'-P energy: -3.094 tors. eta vs tors. theta energy: -7.903 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -101.457986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.457986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.514580 (E_RNA) where: Base-Base interactions energy: -65.696 where: short stacking energy: -26.258 Base-Backbone interact. energy: -0.119 local terms energy: -35.699655 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -107.924005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.924005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.942201 (E_RNA) where: Base-Base interactions energy: -72.389 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.156 local terms energy: -35.396781 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -5.823 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -107.674114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.674114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.710808 (E_RNA) where: Base-Base interactions energy: -69.629 where: short stacking energy: -28.906 Base-Backbone interact. energy: -1.168 local terms energy: -36.913072 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -102.903931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.903931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.962390 (E_RNA) where: Base-Base interactions energy: -68.180 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.001 local terms energy: -34.780588 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -100.967243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.967243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.124029 (E_RNA) where: Base-Base interactions energy: -68.500 where: short stacking energy: -30.094 Base-Backbone interact. energy: -1.294 local terms energy: -31.330611 where: bonds (distance) C4'-P energy: -4.347 bonds (distance) P-C4' energy: -6.593 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -98.938965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.938965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.946342 (E_RNA) where: Base-Base interactions energy: -69.440 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.378 local terms energy: -29.128358 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -6.641 flat angles C4'-P-C4' energy: -4.108 flat angles P-C4'-P energy: -2.714 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -101.078742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.078742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.078742 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.001 local terms energy: -33.243536 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -98.920690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.920690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.946860 (E_RNA) where: Base-Base interactions energy: -62.913 where: short stacking energy: -24.398 Base-Backbone interact. energy: -1.071 local terms energy: -34.963129 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -8.056 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -92.307029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.307029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.319970 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -23.546 Base-Backbone interact. energy: -1.451 local terms energy: -29.415665 where: bonds (distance) C4'-P energy: -0.608 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -7.182 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -89.751988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.751988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.792928 (E_RNA) where: Base-Base interactions energy: -60.127 where: short stacking energy: -23.243 Base-Backbone interact. energy: -0.037 local terms energy: -29.629136 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -6.858 flat angles P-C4'-P energy: -2.432 tors. eta vs tors. theta energy: -4.266 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -82.447418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.447418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.996375 (E_RNA) where: Base-Base interactions energy: -52.062 where: short stacking energy: -21.816 Base-Backbone interact. energy: 0.075 local terms energy: -31.009573 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -109.124137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.124137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.124137 (E_RNA) where: Base-Base interactions energy: -70.275 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.436 local terms energy: -38.412952 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: -0.000 (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: 90 Temperature: 0.950000 Total energy: -107.119493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.119493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.176933 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -27.476 Base-Backbone interact. energy: -1.353 local terms energy: -35.100944 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -8.052 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -103.602459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602459 (E_RNA) where: Base-Base interactions energy: -70.244 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.332 local terms energy: -33.026834 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.253 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -101.660767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.660767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.759000 (E_RNA) where: Base-Base interactions energy: -69.130 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.417 local terms energy: -32.211460 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.841 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -7.294 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -101.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.967486 (E_RNA) where: Base-Base interactions energy: -67.203 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.001 local terms energy: -34.763458 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -96.544010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.544010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.582171 (E_RNA) where: Base-Base interactions energy: -68.473 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.003 local terms energy: -28.106135 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -6.870 flat angles C4'-P-C4' energy: -2.696 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -7.965 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -92.420621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.420621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.451954 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -19.889 Base-Backbone interact. energy: -0.079 local terms energy: -31.268872 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -101.204069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.204069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.373721 (E_RNA) where: Base-Base interactions energy: -67.555 where: short stacking energy: -28.731 Base-Backbone interact. energy: -1.004 local terms energy: -32.815309 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.028 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.170 (S_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: -93.874613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.874613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.101464 (E_RNA) where: Base-Base interactions energy: -59.042 where: short stacking energy: -24.964 Base-Backbone interact. energy: -0.001 local terms energy: -35.058192 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -7.842 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -84.953000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.953000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.959534 (E_RNA) where: Base-Base interactions energy: -56.158 where: short stacking energy: -20.885 Base-Backbone interact. energy: -0.713 local terms energy: -28.088715 where: bonds (distance) C4'-P energy: -4.223 bonds (distance) P-C4' energy: -7.181 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -107.475675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.475675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.590822 (E_RNA) where: Base-Base interactions energy: -71.624 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.000 local terms energy: -35.966570 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -6.130 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -7.376 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -105.301825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.301825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.301825 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -23.235 Base-Backbone interact. energy: -0.294 local terms energy: -34.535215 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -5.905 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -106.749298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.749298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.765941 (E_RNA) where: Base-Base interactions energy: -68.654 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.927 local terms energy: -37.185144 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -7.731 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: 91 Temperature: 1.050000 Total energy: -102.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.877325 (E_RNA) where: Base-Base interactions energy: -66.803 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.634 local terms energy: -35.440096 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -100.764712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.764712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.796643 (E_RNA) where: Base-Base interactions energy: -70.109 where: short stacking energy: -27.614 Base-Backbone interact. energy: -0.014 local terms energy: -30.673523 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -1.449 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -102.240324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.240324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285537 (E_RNA) where: Base-Base interactions energy: -64.712 where: short stacking energy: -26.209 Base-Backbone interact. energy: -1.429 local terms energy: -36.144564 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -93.245969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.245969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.269424 (E_RNA) where: Base-Base interactions energy: -59.953 where: short stacking energy: -23.231 Base-Backbone interact. energy: -0.083 local terms energy: -33.233499 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.132 flat angles P-C4'-P energy: -4.493 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -99.117609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.124706 (E_RNA) where: Base-Base interactions energy: -71.032 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.169 local terms energy: -27.923717 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -3.344 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -94.258531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.258531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.258531 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -23.010 Base-Backbone interact. energy: -0.045 local terms energy: -30.981361 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -3.218 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -79.172096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.172096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.363594 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -23.407 Base-Backbone interact. energy: -0.000 local terms energy: -26.613080 where: bonds (distance) C4'-P energy: -4.897 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -105.858282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.858282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.858282 (E_RNA) where: Base-Base interactions energy: -74.460 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.568 local terms energy: -30.830255 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -6.164 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -107.920188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.920188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.939023 (E_RNA) where: Base-Base interactions energy: -72.512 where: short stacking energy: -29.611 Base-Backbone interact. energy: -1.003 local terms energy: -34.423555 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -6.415 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -107.047893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.047893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.081738 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.000 local terms energy: -36.486718 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -7.548 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -102.208900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.208900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.208900 (E_RNA) where: Base-Base interactions energy: -66.718 where: short stacking energy: -23.890 Base-Backbone interact. energy: -0.964 local terms energy: -34.526350 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.100000 Total energy: -103.871073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.871073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.871073 (E_RNA) where: Base-Base interactions energy: -69.403 where: short stacking energy: -28.218 Base-Backbone interact. energy: -1.071 local terms energy: -33.397665 where: bonds (distance) C4'-P energy: -5.124 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -99.517842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.517842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.651498 (E_RNA) where: Base-Base interactions energy: -66.646 where: short stacking energy: -25.589 Base-Backbone interact. energy: 0.212 local terms energy: -33.218453 where: bonds (distance) C4'-P energy: -4.574 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -95.528937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.528937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.623033 (E_RNA) where: Base-Base interactions energy: -65.156 where: short stacking energy: -26.588 Base-Backbone interact. energy: -0.004 local terms energy: -30.463062 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -95.500537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.500537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.537527 (E_RNA) where: Base-Base interactions energy: -62.573 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.528 local terms energy: -32.436109 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.746 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -3.249 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -92.962851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.962851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.962851 (E_RNA) where: Base-Base interactions energy: -60.957 where: short stacking energy: -25.791 Base-Backbone interact. energy: -0.650 local terms energy: -31.355934 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -5.150 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -92.176284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.624198 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -24.648 Base-Backbone interact. energy: -0.003 local terms energy: -34.615084 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -9.075 flat angles P-C4'-P energy: -2.969 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -106.845212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.845212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.845212 (E_RNA) where: Base-Base interactions energy: -72.759 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.354 local terms energy: -33.732814 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -2.673 tors. eta vs tors. theta energy: -6.821 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: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -105.770815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.770815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.832663 (E_RNA) where: Base-Base interactions energy: -67.390 where: short stacking energy: -28.673 Base-Backbone interact. energy: -1.484 local terms energy: -36.959203 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -107.369475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.369475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.415947 (E_RNA) where: Base-Base interactions energy: -69.015 where: short stacking energy: -29.333 Base-Backbone interact. energy: -1.619 local terms energy: -36.781302 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.835 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -5.749 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -103.851334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.851334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.873461 (E_RNA) where: Base-Base interactions energy: -66.310 where: short stacking energy: -26.562 Base-Backbone interact. energy: -0.004 local terms energy: -37.559387 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -106.689256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.689256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784953 (E_RNA) where: Base-Base interactions energy: -71.414 where: short stacking energy: -30.532 Base-Backbone interact. energy: -0.332 local terms energy: -35.038197 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -101.709425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.709425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.793729 (E_RNA) where: Base-Base interactions energy: -69.455 where: short stacking energy: -28.982 Base-Backbone interact. energy: -0.000 local terms energy: -32.338917 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -4.593 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -97.325512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.325512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.325512 (E_RNA) where: Base-Base interactions energy: -65.240 where: short stacking energy: -27.343 Base-Backbone interact. energy: -0.016 local terms energy: -32.069372 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -95.344359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.344359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.405114 (E_RNA) where: Base-Base interactions energy: -63.664 where: short stacking energy: -23.869 Base-Backbone interact. energy: -0.009 local terms energy: -31.732487 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -5.138 flat angles C4'-P-C4' energy: -6.140 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -95.373077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.373077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.559771 (E_RNA) where: Base-Base interactions energy: -60.429 where: short stacking energy: -26.930 Base-Backbone interact. energy: -0.092 local terms energy: -35.038344 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -6.870 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -94.490524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.490524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.551339 (E_RNA) where: Base-Base interactions energy: -65.158 where: short stacking energy: -23.483 Base-Backbone interact. energy: -0.224 local terms energy: -29.169460 where: bonds (distance) C4'-P energy: -3.741 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -6.792 flat angles P-C4'-P energy: -2.064 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -108.894796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.894796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.897168 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -27.661 Base-Backbone interact. energy: -0.773 local terms energy: -38.102687 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -104.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.454642 (E_RNA) where: Base-Base interactions energy: -71.215 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.767 local terms energy: -32.472448 where: bonds (distance) C4'-P energy: -6.935 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -105.776294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.776294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.810387 (E_RNA) where: Base-Base interactions energy: -68.266 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.845 local terms energy: -36.699806 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -6.996 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -106.200730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.200730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.225056 (E_RNA) where: Base-Base interactions energy: -70.631 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.104 local terms energy: -35.490367 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -7.881 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -105.612092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.612092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.647900 (E_RNA) where: Base-Base interactions energy: -73.720 where: short stacking energy: -29.854 Base-Backbone interact. energy: -0.012 local terms energy: -31.915300 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -2.772 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -98.322170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.322170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.362358 (E_RNA) where: Base-Base interactions energy: -68.446 where: short stacking energy: -25.715 Base-Backbone interact. energy: -0.070 local terms energy: -29.846042 where: bonds (distance) C4'-P energy: -1.424 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -7.979 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -96.925490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.925490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.941384 (E_RNA) where: Base-Base interactions energy: -65.919 where: short stacking energy: -25.633 Base-Backbone interact. energy: -0.111 local terms energy: -30.911614 where: bonds (distance) C4'-P energy: -5.266 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -99.356551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.419276 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -26.182 Base-Backbone interact. energy: -0.161 local terms energy: -33.796377 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -3.068 flat angles C4'-P-C4' energy: -6.649 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -7.813 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -93.499204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.499726 (E_RNA) where: Base-Base interactions energy: -62.739 where: short stacking energy: -26.326 Base-Backbone interact. energy: -0.191 local terms energy: -30.570458 where: bonds (distance) C4'-P energy: -3.639 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -8.742 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -92.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.011203 (E_RNA) where: Base-Base interactions energy: -60.080 where: short stacking energy: -23.888 Base-Backbone interact. energy: -0.742 local terms energy: -32.189701 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.161 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -110.733356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.733356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.739532 (E_RNA) where: Base-Base interactions energy: -69.765 where: short stacking energy: -29.310 Base-Backbone interact. energy: -1.364 local terms energy: -39.610432 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -107.306541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.306541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.327332 (E_RNA) where: Base-Base interactions energy: -73.110 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.733 local terms energy: -33.485003 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -105.670610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.670610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.683645 (E_RNA) where: Base-Base interactions energy: -70.251 where: short stacking energy: -28.915 Base-Backbone interact. energy: -1.393 local terms energy: -34.039396 where: bonds (distance) C4'-P energy: -5.494 bonds (distance) P-C4' energy: -6.453 flat angles C4'-P-C4' energy: -6.783 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -101.877895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.877895 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -29.151 Base-Backbone interact. energy: -0.056 local terms energy: -31.026171 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -3.899 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -106.751790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.751790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.804856 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -29.105 Base-Backbone interact. energy: -0.743 local terms energy: -33.221537 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -5.170 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -7.977 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -99.266693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.266693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266693 (E_RNA) where: Base-Base interactions energy: -70.393 where: short stacking energy: -29.044 Base-Backbone interact. energy: -0.811 local terms energy: -28.062252 where: bonds (distance) C4'-P energy: -3.485 bonds (distance) P-C4' energy: -4.560 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.200000 Total energy: -102.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.073505 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -25.850 Base-Backbone interact. energy: -0.493 local terms energy: -36.937308 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -96.146238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.146238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.408161 (E_RNA) where: Base-Base interactions energy: -61.718 where: short stacking energy: -25.342 Base-Backbone interact. energy: -0.027 local terms energy: -34.663531 where: bonds (distance) C4'-P energy: -5.182 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -99.691939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.691939 (E_RNA) where: Base-Base interactions energy: -64.330 where: short stacking energy: -24.049 Base-Backbone interact. energy: -1.569 local terms energy: -33.792311 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -94.314625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.314625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.314625 (E_RNA) where: Base-Base interactions energy: -66.013 where: short stacking energy: -24.766 Base-Backbone interact. energy: -0.379 local terms energy: -27.922101 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -3.060 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -109.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.359127 (E_RNA) where: Base-Base interactions energy: -70.963 where: short stacking energy: -30.266 Base-Backbone interact. energy: -1.940 local terms energy: -36.455267 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -105.810384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.810384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.887369 (E_RNA) where: Base-Base interactions energy: -69.244 where: short stacking energy: -30.991 Base-Backbone interact. energy: -2.343 local terms energy: -34.299953 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -4.675 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -106.420450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.420450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.511875 (E_RNA) where: Base-Base interactions energy: -68.865 where: short stacking energy: -30.942 Base-Backbone interact. energy: -0.008 local terms energy: -37.638884 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -107.048758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.048758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.048758 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -30.537 Base-Backbone interact. energy: -0.960 local terms energy: -35.802808 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.039 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -103.943795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.985737 (E_RNA) where: Base-Base interactions energy: -67.773 where: short stacking energy: -28.747 Base-Backbone interact. energy: -0.003 local terms energy: -36.208873 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -7.845 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -8.780 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -105.889020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.889020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.968466 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -26.629 Base-Backbone interact. energy: -0.028 local terms energy: -35.409735 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: -8.555 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -100.146466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.146466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.272596 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -28.402 Base-Backbone interact. energy: -1.395 local terms energy: -31.677679 where: bonds (distance) C4'-P energy: -4.074 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -5.696 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -7.149 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -89.156860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.156860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.255115 (E_RNA) where: Base-Base interactions energy: -60.370 where: short stacking energy: -25.729 Base-Backbone interact. energy: -0.004 local terms energy: -28.880505 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -2.640 flat angles C4'-P-C4' energy: -6.836 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -92.336103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.336103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.357129 (E_RNA) where: Base-Base interactions energy: -55.691 where: short stacking energy: -20.276 Base-Backbone interact. energy: -0.440 local terms energy: -36.226120 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -6.553 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -89.090345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.090345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.148128 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -22.465 Base-Backbone interact. energy: 0.916 local terms energy: -26.660901 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -1.424 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -105.885470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.885470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.976678 (E_RNA) where: Base-Base interactions energy: -67.235 where: short stacking energy: -29.786 Base-Backbone interact. energy: -1.446 local terms energy: -37.295944 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -7.183 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -104.126101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.126101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.147951 (E_RNA) where: Base-Base interactions energy: -64.658 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.977 local terms energy: -38.513160 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -104.271013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.271013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.292470 (E_RNA) where: Base-Base interactions energy: -68.279 where: short stacking energy: -26.441 Base-Backbone interact. energy: -2.161 local terms energy: -33.852447 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -5.983 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -106.733878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.733878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.733878 (E_RNA) where: Base-Base interactions energy: -72.957 where: short stacking energy: -29.336 Base-Backbone interact. energy: 0.633 local terms energy: -34.409400 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.865 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -105.963273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.963273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.038520 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -28.532 Base-Backbone interact. energy: -2.098 local terms energy: -35.122958 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -101.667440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.709084 (E_RNA) where: Base-Base interactions energy: -67.156 where: short stacking energy: -28.526 Base-Backbone interact. energy: -0.339 local terms energy: -34.214488 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: 0.278 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -105.071708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.071708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.071708 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -27.234 Base-Backbone interact. energy: -1.599 local terms energy: -34.747009 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.250000 Total energy: -92.428940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.428940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.578154 (E_RNA) where: Base-Base interactions energy: -64.678 where: short stacking energy: -21.208 Base-Backbone interact. energy: -0.560 local terms energy: -27.340727 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -6.564 flat angles C4'-P-C4' energy: -6.877 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -99.663011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.663011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.663011 (E_RNA) where: Base-Base interactions energy: -70.462 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.487 local terms energy: -28.713338 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -3.753 flat angles P-C4'-P energy: -2.381 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -84.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.318606 (E_RNA) where: Base-Base interactions energy: -56.203 where: short stacking energy: -19.667 Base-Backbone interact. energy: -0.092 local terms energy: -28.023775 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -1.581 tors. eta vs tors. theta energy: -6.764 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -107.784015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.784015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.786091 (E_RNA) where: Base-Base interactions energy: -71.450 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.006 local terms energy: -36.330186 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -106.352921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.352921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.510227 (E_RNA) where: Base-Base interactions energy: -70.263 where: short stacking energy: -29.863 Base-Backbone interact. energy: -0.000 local terms energy: -36.247193 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -6.435 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -105.924401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.924401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.944519 (E_RNA) where: Base-Base interactions energy: -67.438 where: short stacking energy: -28.689 Base-Backbone interact. energy: -1.622 local terms energy: -36.884239 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -7.321 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -8.479 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: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -100.808203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.808203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.808203 (E_RNA) where: Base-Base interactions energy: -62.769 where: short stacking energy: -23.005 Base-Backbone interact. energy: -0.684 local terms energy: -37.355598 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.100000 Total energy: -98.944699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.944699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.944699 (E_RNA) where: Base-Base interactions energy: -67.045 where: short stacking energy: -27.778 Base-Backbone interact. energy: -1.236 local terms energy: -30.664091 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -3.949 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -101.076165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077150 (E_RNA) where: Base-Base interactions energy: -70.325 where: short stacking energy: -27.536 Base-Backbone interact. energy: -1.208 local terms energy: -29.544428 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -6.877 flat angles C4'-P-C4' energy: -3.244 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -5.796 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -94.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.286588 (E_RNA) where: Base-Base interactions energy: -63.022 where: short stacking energy: -24.969 Base-Backbone interact. energy: -0.640 local terms energy: -30.624420 where: bonds (distance) C4'-P energy: -5.740 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -100.016900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.016900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.112068 (E_RNA) where: Base-Base interactions energy: -61.922 where: short stacking energy: -25.175 Base-Backbone interact. energy: -0.352 local terms energy: -37.838047 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -8.010 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: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -88.226109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.226109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.244703 (E_RNA) where: Base-Base interactions energy: -54.026 where: short stacking energy: -19.284 Base-Backbone interact. energy: -0.348 local terms energy: -33.870772 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.552 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -5.185 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: 98 Temperature: 1.350000 Total energy: -86.676135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.676135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.697231 (E_RNA) where: Base-Base interactions energy: -57.144 where: short stacking energy: -19.291 Base-Backbone interact. energy: -0.260 local terms energy: -29.293568 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -5.532 flat angles C4'-P-C4' energy: -5.199 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -4.890 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -107.673157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.673157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.693429 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.002 local terms energy: -36.401441 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.058 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -107.387426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.387426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.388602 (E_RNA) where: Base-Base interactions energy: -73.603 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.935 local terms energy: -32.849851 where: bonds (distance) C4'-P energy: -4.480 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -7.324 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: 99 Temperature: 1.000000 Total energy: -104.763578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.763578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.763578 (E_RNA) where: Base-Base interactions energy: -72.161 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.014 local terms energy: -32.587952 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -5.661 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: -0.000 (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: 99 Temperature: 1.050000 Total energy: -106.726715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.726715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.869323 (E_RNA) where: Base-Base interactions energy: -68.835 where: short stacking energy: -29.171 Base-Backbone interact. energy: -0.606 local terms energy: -37.428297 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -9.022 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -106.043767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.043767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.095306 (E_RNA) where: Base-Base interactions energy: -70.312 where: short stacking energy: -27.285 Base-Backbone interact. energy: -0.020 local terms energy: -35.763483 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -8.000 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: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -98.474308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.474308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.516418 (E_RNA) where: Base-Base interactions energy: -63.911 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.308 local terms energy: -34.297006 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.520 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -98.464629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.464629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.493666 (E_RNA) where: Base-Base interactions energy: -66.692 where: short stacking energy: -26.431 Base-Backbone interact. energy: -0.001 local terms energy: -31.800749 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -95.978285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.978285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.067090 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -24.140 Base-Backbone interact. energy: -1.131 local terms energy: -30.702005 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -3.140 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -95.085918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.085918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.128085 (E_RNA) where: Base-Base interactions energy: -62.225 where: short stacking energy: -30.114 Base-Backbone interact. energy: -1.004 local terms energy: -31.898542 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -1.426 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -93.030926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.030926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.030926 (E_RNA) where: Base-Base interactions energy: -59.825 where: short stacking energy: -22.426 Base-Backbone interact. energy: -0.000 local terms energy: -33.206043 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -105.223931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.223931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.223931 (E_RNA) where: Base-Base interactions energy: -71.561 where: short stacking energy: -30.912 Base-Backbone interact. energy: -1.488 local terms energy: -32.174554 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -106.785620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.785620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.803483 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -29.758 Base-Backbone interact. energy: -0.566 local terms energy: -35.472397 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -105.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.886891 (E_RNA) where: Base-Base interactions energy: -71.508 where: short stacking energy: -30.601 Base-Backbone interact. energy: -1.358 local terms energy: -33.021199 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -99.677391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.677391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.677391 (E_RNA) where: Base-Base interactions energy: -65.395 where: short stacking energy: -27.658 Base-Backbone interact. energy: -0.506 local terms energy: -33.775788 where: bonds (distance) C4'-P energy: -3.548 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.762 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: -0.000 (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: 100 Temperature: 1.100000 Total energy: -97.011675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.011675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.056627 (E_RNA) where: Base-Base interactions energy: -60.520 where: short stacking energy: -23.326 Base-Backbone interact. energy: -0.648 local terms energy: -35.887754 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -102.167831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.167831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.200775 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -27.585 Base-Backbone interact. energy: -0.368 local terms energy: -32.919068 where: bonds (distance) C4'-P energy: -5.100 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.464 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -96.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.230689 (E_RNA) where: Base-Base interactions energy: -69.108 where: short stacking energy: -24.900 Base-Backbone interact. energy: -0.061 local terms energy: -27.061039 where: bonds (distance) C4'-P energy: 2.287 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.171 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -97.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.180567 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -20.838 Base-Backbone interact. energy: -0.241 local terms energy: -36.087743 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: -0.000 (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: 100 Temperature: 1.300000 Total energy: -96.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.112332 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.940 local terms energy: -31.128353 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -6.044 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -8.808 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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -82.941862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.941862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.233172 (E_RNA) where: Base-Base interactions energy: -54.863 where: short stacking energy: -24.454 Base-Backbone interact. energy: -0.120 local terms energy: -28.250443 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -3.791 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -4.533 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -107.412148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.412148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.412148 (E_RNA) where: Base-Base interactions energy: -74.842 where: short stacking energy: -31.008 Base-Backbone interact. energy: -0.105 local terms energy: -32.465105 where: bonds (distance) C4'-P energy: -6.252 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -5.981 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -107.339752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.339752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.339752 (E_RNA) where: Base-Base interactions energy: -71.906 where: short stacking energy: -30.938 Base-Backbone interact. energy: -0.030 local terms energy: -35.403528 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -5.474 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -103.266153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.266153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.280071 (E_RNA) where: Base-Base interactions energy: -69.295 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.170 local terms energy: -33.815767 where: bonds (distance) C4'-P energy: -6.529 bonds (distance) P-C4' energy: -8.069 flat angles C4'-P-C4' energy: -7.118 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -106.478252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.478252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.562415 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.559 local terms energy: -34.745875 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -6.838 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -104.995951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.995951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.043352 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.598 local terms energy: -35.797012 where: bonds (distance) C4'-P energy: -7.179 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -6.087 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -100.176650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.176650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.194124 (E_RNA) where: Base-Base interactions energy: -66.574 where: short stacking energy: -26.696 Base-Backbone interact. energy: -0.008 local terms energy: -33.611908 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -5.758 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -7.332 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -97.537810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.537810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.607493 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -27.341 Base-Backbone interact. energy: 0.413 local terms energy: -36.099145 where: bonds (distance) C4'-P energy: -6.701 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -90.543748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.543748 (E_RNA) where: Base-Base interactions energy: -60.594 where: short stacking energy: -19.750 Base-Backbone interact. energy: -0.703 local terms energy: -29.246052 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.661 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -94.043647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.043647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.043647 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -23.266 Base-Backbone interact. energy: -0.248 local terms energy: -32.960101 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: -0.000 (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: 101 Temperature: 1.350000 Total energy: -96.923879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.923879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.945506 (E_RNA) where: Base-Base interactions energy: -66.541 where: short stacking energy: -27.045 Base-Backbone interact. energy: -0.001 local terms energy: -30.403653 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -5.222 flat angles C4'-P-C4' energy: -3.799 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -8.884 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1353072 moves confirmed later: 1518247 all moves confirmed: 2871319 percent of confirmed moves: 1.794574 current total energy: -92.011490 recalc. total energy: -92.011490 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1361202 moves confirmed later: 1535915 all moves confirmed: 2897117 percent of confirmed moves: 1.810698 current total energy: -85.964535 recalc. total energy: -85.964535 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1309257 moves confirmed later: 1467450 all moves confirmed: 2776707 percent of confirmed moves: 1.735442 current total energy: -73.390473 recalc. total energy: -73.390473 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1248000 moves confirmed later: 1391092 all moves confirmed: 2639092 percent of confirmed moves: 1.649433 current total energy: -81.536823 recalc. total energy: -81.536823 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1316092 moves confirmed later: 1475301 all moves confirmed: 2791393 percent of confirmed moves: 1.744621 current total energy: -77.774611 recalc. total energy: -77.774611 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1320850 moves confirmed later: 1479245 all moves confirmed: 2800095 percent of confirmed moves: 1.750059 current total energy: -87.706662 recalc. total energy: -87.706662 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1385000 moves confirmed later: 1564261 all moves confirmed: 2949261 percent of confirmed moves: 1.843288 current total energy: -74.523218 recalc. total energy: -74.523218 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1292287 moves confirmed later: 1449437 all moves confirmed: 2741724 percent of confirmed moves: 1.713577 current total energy: -63.503470 recalc. total energy: -63.503470 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1299406 moves confirmed later: 1452036 all moves confirmed: 2751442 percent of confirmed moves: 1.719651 current total energy: -61.746099 recalc. total energy: -61.746099 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1366801 moves confirmed later: 1535713 all moves confirmed: 2902514 percent of confirmed moves: 1.814071 current total energy: -60.224124 recalc. total energy: -60.224124 out arg RESULTS//1/Tetraloop_10_steps-a4f7c911_01 Time of doing 1600000 iterations: 203.323 seconds