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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/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-f68f78a2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f68f78a2/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 10 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869715 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.530 local terms energy: -31.751244 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761089 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.009 local terms energy: -30.071053 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740859 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.001 local terms energy: -33.904128 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737913 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -26.014 Base-Backbone interact. energy: -0.099 local terms energy: -32.021891 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894510 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.042 local terms energy: -37.538448 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -98.200851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.200851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.200851 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -23.340 Base-Backbone interact. energy: -0.092 local terms energy: -33.743453 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796763 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.399 local terms energy: -33.162573 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.634 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815286 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.002 local terms energy: -35.661080 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315499 (E_RNA) where: Base-Base interactions energy: -72.555 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.001 local terms energy: -33.759670 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969821 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.401 local terms energy: -34.590179 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -101.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739278 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.034 local terms energy: -34.048702 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -1.847 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -98.777695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.777695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.794238 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.242 local terms energy: -30.731374 where: bonds (distance) C4'-P energy: -7.004 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -5.154 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -6.551 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: 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -79.966182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.988348 (E_RNA) where: Base-Base interactions energy: -58.086 where: short stacking energy: -21.182 Base-Backbone interact. energy: -0.344 local terms energy: -21.558892 where: bonds (distance) C4'-P energy: -2.662 bonds (distance) P-C4' energy: -7.033 flat angles C4'-P-C4' energy: -5.782 flat angles P-C4'-P energy: -1.028 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -91.377122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.377122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.391801 (E_RNA) where: Base-Base interactions energy: -58.560 where: short stacking energy: -21.639 Base-Backbone interact. energy: -0.529 local terms energy: -32.302900 where: bonds (distance) C4'-P energy: -4.098 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -7.307 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710465 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -30.947 Base-Backbone interact. energy: -1.652 local terms energy: -35.611715 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -6.231 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -102.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260651 (E_RNA) where: Base-Base interactions energy: -68.603 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.335 local terms energy: -33.322515 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602295 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.093 local terms energy: -35.472979 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -96.535128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.535128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.535128 (E_RNA) where: Base-Base interactions energy: -61.202 where: short stacking energy: -21.249 Base-Backbone interact. energy: -0.531 local terms energy: -34.802008 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -94.915076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.915076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.076595 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -28.168 Base-Backbone interact. energy: -0.104 local terms energy: -30.939997 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -1.086 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -98.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652251 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -19.323 Base-Backbone interact. energy: -0.575 local terms energy: -38.880201 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -8.692 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: 8 Temperature: 0.900000 Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844521 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.157 local terms energy: -35.756442 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807980 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.757 local terms energy: -38.014141 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -102.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854537 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -28.429 Base-Backbone interact. energy: -1.757 local terms energy: -31.647231 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -99.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.124235 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.055 local terms energy: -33.235467 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -103.104539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.104539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.104539 (E_RNA) where: Base-Base interactions energy: -70.052 where: short stacking energy: -30.025 Base-Backbone interact. energy: -1.375 local terms energy: -31.677454 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -99.631337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700566 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.087 local terms energy: -33.398795 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -98.219210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.219210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.288131 (E_RNA) where: Base-Base interactions energy: -68.234 where: short stacking energy: -28.158 Base-Backbone interact. energy: -1.029 local terms energy: -29.024614 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -3.233 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -96.598543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.598543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.598543 (E_RNA) where: Base-Base interactions energy: -61.818 where: short stacking energy: -23.959 Base-Backbone interact. energy: -0.007 local terms energy: -34.773731 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -3.646 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -94.487479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.487479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.487479 (E_RNA) where: Base-Base interactions energy: -62.304 where: short stacking energy: -24.590 Base-Backbone interact. energy: -0.082 local terms energy: -32.101251 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -92.880456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.013358 (E_RNA) where: Base-Base interactions energy: -56.919 where: short stacking energy: -24.343 Base-Backbone interact. energy: -0.399 local terms energy: -35.695117 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -105.984173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984173 (E_RNA) where: Base-Base interactions energy: -67.539 where: short stacking energy: -28.457 Base-Backbone interact. energy: -0.050 local terms energy: -38.395999 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -106.887324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.887324 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.477 local terms energy: -38.340362 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -104.671411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.671411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.671411 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -31.104 Base-Backbone interact. energy: 0.784 local terms energy: -37.074889 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -5.802 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -100.266301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.266301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.338454 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -30.387 Base-Backbone interact. energy: -0.000 local terms energy: -33.715187 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -5.506 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -98.183177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.183177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.183177 (E_RNA) where: Base-Base interactions energy: -67.776 where: short stacking energy: -21.179 Base-Backbone interact. energy: -0.148 local terms energy: -30.259469 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -2.033 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 1.200000 Total energy: -98.387661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.387661 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.419 local terms energy: -34.412311 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -93.937269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.937269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.044780 (E_RNA) where: Base-Base interactions energy: -61.706 where: short stacking energy: -23.432 Base-Backbone interact. energy: -0.608 local terms energy: -31.731563 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -5.106 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -95.879830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.879830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.974918 (E_RNA) where: Base-Base interactions energy: -66.072 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.008 local terms energy: -29.894583 where: bonds (distance) C4'-P energy: -6.397 bonds (distance) P-C4' energy: -3.619 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -8.502 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -90.618806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.642597 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.001 local terms energy: -28.783682 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -112.110032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.110032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.156295 (E_RNA) where: Base-Base interactions energy: -73.609 where: short stacking energy: -32.967 Base-Backbone interact. energy: -1.127 local terms energy: -37.420115 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119021 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.216 local terms energy: -31.000618 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -105.256164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256164 (E_RNA) where: Base-Base interactions energy: -69.841 where: short stacking energy: -26.747 Base-Backbone interact. energy: -1.502 local terms energy: -33.912984 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -6.253 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -101.119903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.119903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.119903 (E_RNA) where: Base-Base interactions energy: -65.855 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.340 local terms energy: -34.925207 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -101.592717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.657674 (E_RNA) where: Base-Base interactions energy: -66.312 where: short stacking energy: -27.920 Base-Backbone interact. energy: -1.283 local terms energy: -34.062287 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -99.226670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.226670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.254048 (E_RNA) where: Base-Base interactions energy: -66.607 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.290 local terms energy: -32.357763 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.796 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -100.456147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.645560 (E_RNA) where: Base-Base interactions energy: -63.647 where: short stacking energy: -29.798 Base-Backbone interact. energy: 0.189 local terms energy: -37.187502 where: bonds (distance) C4'-P energy: -5.937 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -107.243400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243400 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -29.899 Base-Backbone interact. energy: -1.447 local terms energy: -37.256302 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -86.080319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.080319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.090792 (E_RNA) where: Base-Base interactions energy: -54.267 where: short stacking energy: -22.972 Base-Backbone interact. energy: -0.055 local terms energy: -31.769131 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -5.747 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -3.994 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -87.140831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.140831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.163611 (E_RNA) where: Base-Base interactions energy: -60.314 where: short stacking energy: -20.701 Base-Backbone interact. energy: -0.017 local terms energy: -26.832495 where: bonds (distance) C4'-P energy: -5.865 bonds (distance) P-C4' energy: -5.734 flat angles C4'-P-C4' energy: -5.393 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.480185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.480185 (E_RNA) where: Base-Base interactions energy: -74.757 where: short stacking energy: -31.199 Base-Backbone interact. energy: -0.000 local terms energy: -33.722674 where: bonds (distance) C4'-P energy: -5.287 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -109.915833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.915833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.915833 (E_RNA) where: Base-Base interactions energy: -73.827 where: short stacking energy: -31.845 Base-Backbone interact. energy: -1.449 local terms energy: -34.639456 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -102.672899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.672899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798719 (E_RNA) where: Base-Base interactions energy: -66.767 where: short stacking energy: -28.239 Base-Backbone interact. energy: -0.013 local terms energy: -36.018256 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.119 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -5.213 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -106.697060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.697060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697060 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.519 local terms energy: -35.806801 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.110 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -7.108 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -99.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.461706 (E_RNA) where: Base-Base interactions energy: -62.097 where: short stacking energy: -26.809 Base-Backbone interact. energy: -2.134 local terms energy: -35.230765 where: bonds (distance) C4'-P energy: -5.994 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -94.484165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.529275 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.020 local terms energy: -30.398785 where: bonds (distance) C4'-P energy: -6.128 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -2.999 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -101.327943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.327943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.359355 (E_RNA) where: Base-Base interactions energy: -64.963 where: short stacking energy: -23.038 Base-Backbone interact. energy: -0.511 local terms energy: -35.885683 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -6.012 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -83.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119486 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -19.359 Base-Backbone interact. energy: 0.251 local terms energy: -31.208043 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -100.574711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.574711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.725804 (E_RNA) where: Base-Base interactions energy: -67.948 where: short stacking energy: -27.896 Base-Backbone interact. energy: -1.725 local terms energy: -31.053413 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -6.547 flat angles C4'-P-C4' energy: -5.040 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -94.419165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.419165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512086 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -26.162 Base-Backbone interact. energy: -1.014 local terms energy: -29.928217 where: bonds (distance) C4'-P energy: -4.285 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -4.815 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -110.420884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.420884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.446034 (E_RNA) where: Base-Base interactions energy: -71.236 where: short stacking energy: -29.984 Base-Backbone interact. energy: -1.562 local terms energy: -37.648341 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -5.188 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -9.524 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -108.642609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.726932 (E_RNA) where: Base-Base interactions energy: -71.862 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.745 local terms energy: -36.119686 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -4.876 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -105.685319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.685319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.686843 (E_RNA) where: Base-Base interactions energy: -69.137 where: short stacking energy: -28.078 Base-Backbone interact. energy: -1.262 local terms energy: -35.287994 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -101.373208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.373208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.373208 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -29.058 Base-Backbone interact. energy: -0.121 local terms energy: -29.610761 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -2.333 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -10.071 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -106.334817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.334817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.345237 (E_RNA) where: Base-Base interactions energy: -70.378 where: short stacking energy: -29.483 Base-Backbone interact. energy: -1.505 local terms energy: -34.461967 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.488 flat angles P-C4'-P energy: -1.852 tors. eta vs tors. theta energy: -9.625 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -98.819025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.819025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.855312 (E_RNA) where: Base-Base interactions energy: -67.217 where: short stacking energy: -22.595 Base-Backbone interact. energy: -0.503 local terms energy: -31.135957 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -6.458 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: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -100.328743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.328743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399764 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.112 local terms energy: -35.657608 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -5.375 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -84.624519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.624519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.752870 (E_RNA) where: Base-Base interactions energy: -50.917 where: short stacking energy: -19.947 Base-Backbone interact. energy: -1.697 local terms energy: -32.138690 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.173 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -95.709432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.709432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.818261 (E_RNA) where: Base-Base interactions energy: -63.677 where: short stacking energy: -24.365 Base-Backbone interact. energy: -0.000 local terms energy: -32.140556 where: bonds (distance) C4'-P energy: -4.587 bonds (distance) P-C4' energy: -7.532 flat angles C4'-P-C4' energy: -9.109 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -6.033 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -94.582824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.582824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.618610 (E_RNA) where: Base-Base interactions energy: -61.190 where: short stacking energy: -21.751 Base-Backbone interact. energy: -0.961 local terms energy: -32.467965 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.281 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -6.149 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -108.201286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.253054 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.904 local terms energy: -36.196065 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -105.471776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.471776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.525008 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -28.451 Base-Backbone interact. energy: -0.829 local terms energy: -33.774668 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -6.214 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -103.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.930383 (E_RNA) where: Base-Base interactions energy: -68.593 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.306 local terms energy: -35.032117 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -105.424957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.424957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.467591 (E_RNA) where: Base-Base interactions energy: -69.648 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.720 local terms energy: -35.099626 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -2.485 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -103.285420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.349136 (E_RNA) where: Base-Base interactions energy: -68.351 where: short stacking energy: -28.825 Base-Backbone interact. energy: -0.190 local terms energy: -34.807673 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -6.849 flat angles P-C4'-P energy: -3.646 tors. eta vs tors. theta energy: -9.064 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: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -94.316556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.326043 (E_RNA) where: Base-Base interactions energy: -61.700 where: short stacking energy: -21.384 Base-Backbone interact. energy: -0.105 local terms energy: -32.521613 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -94.866274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.866274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.933011 (E_RNA) where: Base-Base interactions energy: -61.100 where: short stacking energy: -23.323 Base-Backbone interact. energy: -0.000 local terms energy: -33.832639 where: bonds (distance) C4'-P energy: -5.155 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -6.372 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -92.245450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.245450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.245450 (E_RNA) where: Base-Base interactions energy: -63.952 where: short stacking energy: -26.529 Base-Backbone interact. energy: -0.392 local terms energy: -27.900717 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -5.815 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -98.807849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.807849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.860499 (E_RNA) where: Base-Base interactions energy: -67.998 where: short stacking energy: -27.296 Base-Backbone interact. energy: -0.500 local terms energy: -30.363076 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -5.236 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -90.660996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.660996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.800983 (E_RNA) where: Base-Base interactions energy: -61.267 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.005 local terms energy: -29.529514 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.888 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -5.121 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: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -108.316042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.316042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.319908 (E_RNA) where: Base-Base interactions energy: -71.113 where: short stacking energy: -33.192 Base-Backbone interact. energy: -0.000 local terms energy: -37.206448 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -6.470 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -107.772213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.772213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.786708 (E_RNA) where: Base-Base interactions energy: -71.783 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.537 local terms energy: -35.466945 where: bonds (distance) C4'-P energy: -4.761 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -103.423754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423754 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -28.966 Base-Backbone interact. energy: -1.393 local terms energy: -35.705937 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -106.075704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.075704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.075704 (E_RNA) where: Base-Base interactions energy: -73.106 where: short stacking energy: -26.342 Base-Backbone interact. energy: 0.135 local terms energy: -33.105115 where: bonds (distance) C4'-P energy: -5.659 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.619 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -100.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.057958 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -22.866 Base-Backbone interact. energy: -0.005 local terms energy: -36.646019 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -102.788758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.788758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.084263 (E_RNA) where: Base-Base interactions energy: -67.438 where: short stacking energy: -30.070 Base-Backbone interact. energy: 1.506 local terms energy: -37.151969 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -100.165721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.165721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.499452 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -30.402 Base-Backbone interact. energy: -1.498 local terms energy: -31.487123 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -6.094 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -3.467 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.334 (S_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: 14 Temperature: 1.250000 Total energy: -91.342903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.342903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.444520 (E_RNA) where: Base-Base interactions energy: -66.375 where: short stacking energy: -25.507 Base-Backbone interact. energy: 0.891 local terms energy: -25.960121 where: bonds (distance) C4'-P energy: 0.629 bonds (distance) P-C4' energy: -5.393 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -96.393711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.393711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.393711 (E_RNA) where: Base-Base interactions energy: -66.899 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.017 local terms energy: -29.478074 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -4.428 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: -0.000 (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: 14 Temperature: 1.350000 Total energy: -98.139249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.221814 (E_RNA) where: Base-Base interactions energy: -67.829 where: short stacking energy: -31.925 Base-Backbone interact. energy: -0.505 local terms energy: -29.887152 where: bonds (distance) C4'-P energy: -3.928 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -5.939 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -110.588949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.588949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.611786 (E_RNA) where: Base-Base interactions energy: -74.122 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.504 local terms energy: -35.985448 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -106.388780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.416044 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -29.380 Base-Backbone interact. energy: -2.006 local terms energy: -36.177753 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -103.414024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.414024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.478884 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.825 local terms energy: -34.304198 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -6.428 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -100.431664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.461888 (E_RNA) where: Base-Base interactions energy: -66.061 where: short stacking energy: -23.673 Base-Backbone interact. energy: -0.690 local terms energy: -33.710432 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -5.250 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -7.857 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -98.043442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.043442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.108653 (E_RNA) where: Base-Base interactions energy: -66.962 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.052 local terms energy: -31.095000 where: bonds (distance) C4'-P energy: -4.681 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -6.602 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -100.338143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.338143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.363215 (E_RNA) where: Base-Base interactions energy: -67.865 where: short stacking energy: -29.745 Base-Backbone interact. energy: -0.004 local terms energy: -32.494349 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -5.427 flat angles C4'-P-C4' energy: -6.793 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -6.970 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: 15 Temperature: 1.200000 Total energy: -98.493280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.493280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.502003 (E_RNA) where: Base-Base interactions energy: -66.702 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.105 local terms energy: -31.695260 where: bonds (distance) C4'-P energy: -7.446 bonds (distance) P-C4' energy: -4.861 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -7.648 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -100.866700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.866700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.907160 (E_RNA) where: Base-Base interactions energy: -62.212 where: short stacking energy: -22.434 Base-Backbone interact. energy: -1.842 local terms energy: -36.853189 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -89.936710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.949692 (E_RNA) where: Base-Base interactions energy: -61.063 where: short stacking energy: -23.854 Base-Backbone interact. energy: -0.672 local terms energy: -28.215451 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -5.119 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -90.328210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.328210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438755 (E_RNA) where: Base-Base interactions energy: -58.859 where: short stacking energy: -21.679 Base-Backbone interact. energy: -1.848 local terms energy: -29.732422 where: bonds (distance) C4'-P energy: -2.794 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -103.920715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.920715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.961261 (E_RNA) where: Base-Base interactions energy: -69.327 where: short stacking energy: -26.711 Base-Backbone interact. energy: -0.050 local terms energy: -34.584427 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.287 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -108.261567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.261567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.263927 (E_RNA) where: Base-Base interactions energy: -71.071 where: short stacking energy: -28.287 Base-Backbone interact. energy: -0.091 local terms energy: -37.101188 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -8.693 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -102.696102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.696102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.696102 (E_RNA) where: Base-Base interactions energy: -65.409 where: short stacking energy: -25.805 Base-Backbone interact. energy: -0.027 local terms energy: -37.259623 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.050000 Total energy: -101.080395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.080395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.082948 (E_RNA) where: Base-Base interactions energy: -68.202 where: short stacking energy: -25.403 Base-Backbone interact. energy: -0.006 local terms energy: -32.874692 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -6.983 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -99.192582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.192582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.232443 (E_RNA) where: Base-Base interactions energy: -70.343 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.725 local terms energy: -28.164327 where: bonds (distance) C4'-P energy: -4.524 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -4.445 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -92.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.797157 (E_RNA) where: Base-Base interactions energy: -59.298 where: short stacking energy: -21.874 Base-Backbone interact. energy: 0.191 local terms energy: -33.689993 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -3.064 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -105.290992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.290992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.448555 (E_RNA) where: Base-Base interactions energy: -69.073 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.073 local terms energy: -36.302261 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -8.440 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -95.799972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.799972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.803856 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.011 local terms energy: -30.308830 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -3.855 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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -95.916207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.916207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.916207 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -25.087 Base-Backbone interact. energy: -0.104 local terms energy: -31.910545 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -2.763 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -94.748820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.748820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.752452 (E_RNA) where: Base-Base interactions energy: -62.633 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.001 local terms energy: -32.118480 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -4.153 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -106.159933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.172327 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -22.113 Base-Backbone interact. energy: -1.686 local terms energy: -40.392225 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -6.630 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -106.511153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.511153 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -26.449 Base-Backbone interact. energy: -0.087 local terms energy: -36.509683 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -105.393668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.393668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.527381 (E_RNA) where: Base-Base interactions energy: -68.473 where: short stacking energy: -29.667 Base-Backbone interact. energy: -1.186 local terms energy: -35.868581 where: bonds (distance) C4'-P energy: -5.511 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -8.053 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -99.203508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.210990 (E_RNA) where: Base-Base interactions energy: -65.715 where: short stacking energy: -27.573 Base-Backbone interact. energy: -0.006 local terms energy: -33.489881 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -102.209029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.209029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.209029 (E_RNA) where: Base-Base interactions energy: -66.002 where: short stacking energy: -26.365 Base-Backbone interact. energy: -0.245 local terms energy: -35.962462 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.923 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 1.150000 Total energy: -99.663500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.663500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.701236 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.099 local terms energy: -32.437102 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -6.880 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -108.559614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.559614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.559614 (E_RNA) where: Base-Base interactions energy: -70.929 where: short stacking energy: -29.022 Base-Backbone interact. energy: -1.549 local terms energy: -36.081351 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -5.816 flat angles P-C4'-P energy: -4.669 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -93.403838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.403838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.465794 (E_RNA) where: Base-Base interactions energy: -62.908 where: short stacking energy: -25.160 Base-Backbone interact. energy: -0.017 local terms energy: -30.540922 where: bonds (distance) C4'-P energy: -4.354 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -96.506062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.506062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.509566 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -25.783 Base-Backbone interact. energy: -1.760 local terms energy: -29.501598 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -5.010 flat angles C4'-P-C4' energy: -5.196 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -95.256589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.309037 (E_RNA) where: Base-Base interactions energy: -59.263 where: short stacking energy: -21.152 Base-Backbone interact. energy: -0.098 local terms energy: -35.947911 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -107.143709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.143709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.221959 (E_RNA) where: Base-Base interactions energy: -70.157 where: short stacking energy: -28.569 Base-Backbone interact. energy: -1.460 local terms energy: -35.605478 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -8.478 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -110.165060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.165060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.165060 (E_RNA) where: Base-Base interactions energy: -71.285 where: short stacking energy: -29.228 Base-Backbone interact. energy: -1.181 local terms energy: -37.699256 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -102.806959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.806959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.812058 (E_RNA) where: Base-Base interactions energy: -72.368 where: short stacking energy: -26.916 Base-Backbone interact. energy: -0.074 local terms energy: -30.370798 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -2.613 tors. eta vs tors. theta energy: -6.620 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -104.260756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.260756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.260756 (E_RNA) where: Base-Base interactions energy: -67.360 where: short stacking energy: -25.995 Base-Backbone interact. energy: -0.000 local terms energy: -36.900291 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -101.167141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.167141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.352294 (E_RNA) where: Base-Base interactions energy: -64.509 where: short stacking energy: -27.651 Base-Backbone interact. energy: -0.034 local terms energy: -36.809227 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -2.886 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -95.542233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.542233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.590128 (E_RNA) where: Base-Base interactions energy: -63.560 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.014 local terms energy: -32.015555 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.581 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -4.078 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -90.794224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.794224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.938022 (E_RNA) where: Base-Base interactions energy: -60.001 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.028 local terms energy: -30.909543 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -5.214 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -96.101453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.101453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.188006 (E_RNA) where: Base-Base interactions energy: -63.559 where: short stacking energy: -24.229 Base-Backbone interact. energy: -0.431 local terms energy: -32.198046 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.667 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -91.460772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.460772 (E_RNA) where: Base-Base interactions energy: -58.447 where: short stacking energy: -23.131 Base-Backbone interact. energy: -0.084 local terms energy: -32.929654 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -3.340 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -80.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.868053 (E_RNA) where: Base-Base interactions energy: -55.833 where: short stacking energy: -21.000 Base-Backbone interact. energy: 1.894 local terms energy: -26.928407 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -8.780 flat angles C4'-P-C4' energy: -4.340 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -2.916 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -108.067603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.067603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.146228 (E_RNA) where: Base-Base interactions energy: -68.444 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.788 local terms energy: -38.913550 where: bonds (distance) C4'-P energy: -8.896 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -103.871442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.871442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878776 (E_RNA) where: Base-Base interactions energy: -68.813 where: short stacking energy: -26.279 Base-Backbone interact. energy: -0.723 local terms energy: -34.343563 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -4.971 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -105.318880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.318880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.320075 (E_RNA) where: Base-Base interactions energy: -68.706 where: short stacking energy: -26.340 Base-Backbone interact. energy: -1.417 local terms energy: -35.196564 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.631 flat angles C4'-P-C4' energy: -5.734 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -105.055429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.055429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.058178 (E_RNA) where: Base-Base interactions energy: -66.494 where: short stacking energy: -28.515 Base-Backbone interact. energy: -0.635 local terms energy: -37.928585 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -2.737 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -100.279933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.279933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.418051 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -26.063 Base-Backbone interact. energy: -0.776 local terms energy: -36.143169 where: bonds (distance) C4'-P energy: -5.385 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -97.332734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.332734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.420233 (E_RNA) where: Base-Base interactions energy: -67.442 where: short stacking energy: -25.718 Base-Backbone interact. energy: -0.010 local terms energy: -29.968966 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -2.887 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -98.930767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.930767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.136961 (E_RNA) where: Base-Base interactions energy: -67.226 where: short stacking energy: -27.669 Base-Backbone interact. energy: -0.079 local terms energy: -31.832392 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -94.112168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.112168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.160544 (E_RNA) where: Base-Base interactions energy: -60.426 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.003 local terms energy: -33.730884 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -93.460841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.460841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.525003 (E_RNA) where: Base-Base interactions energy: -62.793 where: short stacking energy: -22.464 Base-Backbone interact. energy: -0.743 local terms energy: -29.989030 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -95.564757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.564757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.564757 (E_RNA) where: Base-Base interactions energy: -63.891 where: short stacking energy: -22.526 Base-Backbone interact. energy: -1.297 local terms energy: -30.376874 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: -0.000 (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: 20 Temperature: 0.900000 Total energy: -106.657279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.657279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.677192 (E_RNA) where: Base-Base interactions energy: -72.691 where: short stacking energy: -29.220 Base-Backbone interact. energy: -1.258 local terms energy: -32.728790 where: bonds (distance) C4'-P energy: -2.558 bonds (distance) P-C4' energy: -8.529 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -7.315 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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -104.587898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.587898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.664964 (E_RNA) where: Base-Base interactions energy: -71.546 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.622 local terms energy: -32.497845 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -4.912 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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -108.264340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.264340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.264340 (E_RNA) where: Base-Base interactions energy: -68.713 where: short stacking energy: -28.026 Base-Backbone interact. energy: -1.877 local terms energy: -37.674458 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -107.201098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.227812 (E_RNA) where: Base-Base interactions energy: -67.316 where: short stacking energy: -27.339 Base-Backbone interact. energy: -0.719 local terms energy: -39.193103 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -7.921 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -98.777714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.777714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.804616 (E_RNA) where: Base-Base interactions energy: -64.196 where: short stacking energy: -24.884 Base-Backbone interact. energy: 0.366 local terms energy: -34.975144 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -6.715 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -100.568898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.568898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.716394 (E_RNA) where: Base-Base interactions energy: -68.205 where: short stacking energy: -26.034 Base-Backbone interact. energy: -0.059 local terms energy: -32.451993 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -1.105 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -98.596459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.596459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.695180 (E_RNA) where: Base-Base interactions energy: -63.267 where: short stacking energy: -26.108 Base-Backbone interact. energy: -0.517 local terms energy: -34.910784 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.262 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -85.149354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.149354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.149354 (E_RNA) where: Base-Base interactions energy: -53.234 where: short stacking energy: -20.525 Base-Backbone interact. energy: -0.003 local terms energy: -31.912632 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -92.995422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995422 (E_RNA) where: Base-Base interactions energy: -59.485 where: short stacking energy: -22.511 Base-Backbone interact. energy: -0.051 local terms energy: -33.459529 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -4.275 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -94.194045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.194045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.249586 (E_RNA) where: Base-Base interactions energy: -65.416 where: short stacking energy: -28.878 Base-Backbone interact. energy: -0.304 local terms energy: -28.528962 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -6.418 flat angles C4'-P-C4' energy: -4.752 flat angles P-C4'-P energy: -2.230 tors. eta vs tors. theta energy: -7.565 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -105.538497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.538497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.602241 (E_RNA) where: Base-Base interactions energy: -66.216 where: short stacking energy: -28.718 Base-Backbone interact. energy: -0.007 local terms energy: -39.379678 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -9.023 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -100.102237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.102237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.198125 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -28.497 Base-Backbone interact. energy: -1.051 local terms energy: -30.997651 where: bonds (distance) C4'-P energy: -4.675 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -7.691 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -101.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.977409 (E_RNA) where: Base-Base interactions energy: -68.061 where: short stacking energy: -28.927 Base-Backbone interact. energy: -0.099 local terms energy: -33.817842 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -109.436312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.436312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.436312 (E_RNA) where: Base-Base interactions energy: -74.844 where: short stacking energy: -31.739 Base-Backbone interact. energy: -0.468 local terms energy: -34.123656 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -5.825 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.100000 Total energy: -104.714480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.714480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.960772 (E_RNA) where: Base-Base interactions energy: -67.955 where: short stacking energy: -28.281 Base-Backbone interact. energy: -1.025 local terms energy: -35.981214 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.359 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -103.329708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.329708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.329708 (E_RNA) where: Base-Base interactions energy: -69.012 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.163 local terms energy: -34.154357 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -6.477 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.748225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.748225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.748225 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -23.124 Base-Backbone interact. energy: -0.292 local terms energy: -31.491290 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -5.159 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -94.565446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.565446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739586 (E_RNA) where: Base-Base interactions energy: -64.190 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.007 local terms energy: -30.541861 where: bonds (distance) C4'-P energy: -4.848 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.328 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -97.263914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.263914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.293291 (E_RNA) where: Base-Base interactions energy: -65.732 where: short stacking energy: -26.649 Base-Backbone interact. energy: -0.007 local terms energy: -31.554180 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -2.332 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -7.087 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -94.581756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.581756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.581756 (E_RNA) where: Base-Base interactions energy: -62.854 where: short stacking energy: -22.118 Base-Backbone interact. energy: -0.684 local terms energy: -31.044588 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -6.929 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -6.087 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -106.451423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.451423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.582526 (E_RNA) where: Base-Base interactions energy: -67.806 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.685 local terms energy: -38.091895 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -107.900641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.900641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.900641 (E_RNA) where: Base-Base interactions energy: -72.020 where: short stacking energy: -29.500 Base-Backbone interact. energy: -1.040 local terms energy: -34.840491 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 1.000000 Total energy: -102.938830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.938830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.961143 (E_RNA) where: Base-Base interactions energy: -67.158 where: short stacking energy: -27.814 Base-Backbone interact. energy: -1.447 local terms energy: -34.356433 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -5.908 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -100.687943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.800077 (E_RNA) where: Base-Base interactions energy: -71.929 where: short stacking energy: -28.576 Base-Backbone interact. energy: -0.379 local terms energy: -28.492024 where: bonds (distance) C4'-P energy: -5.012 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -1.519 tors. eta vs tors. theta energy: -6.593 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -101.585775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.585775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.585775 (E_RNA) where: Base-Base interactions energy: -64.116 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.146 local terms energy: -37.323298 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -101.719767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.719767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.837636 (E_RNA) where: Base-Base interactions energy: -72.420 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.003 local terms energy: -29.414472 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -2.175 tors. eta vs tors. theta energy: -8.299 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: 22 Temperature: 1.200000 Total energy: -95.524934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.524934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.544843 (E_RNA) where: Base-Base interactions energy: -66.600 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.307 local terms energy: -28.637741 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -6.058 flat angles C4'-P-C4' energy: -3.671 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -91.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.930728 (E_RNA) where: Base-Base interactions energy: -60.004 where: short stacking energy: -21.326 Base-Backbone interact. energy: -0.217 local terms energy: -31.709675 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -5.731 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -93.239204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.239204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.241088 (E_RNA) where: Base-Base interactions energy: -58.504 where: short stacking energy: -21.787 Base-Backbone interact. energy: -0.090 local terms energy: -34.646830 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -6.084 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -93.283486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.283486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.283486 (E_RNA) where: Base-Base interactions energy: -61.301 where: short stacking energy: -22.963 Base-Backbone interact. energy: -1.656 local terms energy: -30.326949 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -96.482014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.482014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.573412 (E_RNA) where: Base-Base interactions energy: -62.964 where: short stacking energy: -26.934 Base-Backbone interact. energy: -0.002 local terms energy: -33.607192 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -4.465 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: 23 Temperature: 0.950000 Total energy: -102.281786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.281786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378787 (E_RNA) where: Base-Base interactions energy: -67.132 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.000 local terms energy: -35.246685 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -107.590009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.590009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.605088 (E_RNA) where: Base-Base interactions energy: -69.066 where: short stacking energy: -25.944 Base-Backbone interact. energy: -1.073 local terms energy: -37.466158 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -7.226 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: 23 Temperature: 1.050000 Total energy: -103.230988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.230988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.302642 (E_RNA) where: Base-Base interactions energy: -67.940 where: short stacking energy: -30.181 Base-Backbone interact. energy: -1.169 local terms energy: -34.193331 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -8.165 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -101.013412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.013412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077282 (E_RNA) where: Base-Base interactions energy: -67.490 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.015 local terms energy: -33.571804 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: -7.268 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: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -95.415933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.415933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.546711 (E_RNA) where: Base-Base interactions energy: -60.020 where: short stacking energy: -22.582 Base-Backbone interact. energy: -0.290 local terms energy: -35.237443 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.433 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -94.208377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.208377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.208377 (E_RNA) where: Base-Base interactions energy: -66.965 where: short stacking energy: -24.035 Base-Backbone interact. energy: -0.333 local terms energy: -26.910006 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -5.867 flat angles C4'-P-C4' energy: -4.074 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -95.665414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.665414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.046674 (E_RNA) where: Base-Base interactions energy: -64.504 where: short stacking energy: -24.872 Base-Backbone interact. energy: -0.022 local terms energy: -31.520413 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -5.870 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.381 (S_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: 23 Temperature: 1.300000 Total energy: -87.178658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.178658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.191797 (E_RNA) where: Base-Base interactions energy: -57.420 where: short stacking energy: -21.190 Base-Backbone interact. energy: -0.421 local terms energy: -29.351008 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -5.559 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -91.279219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.279219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.279219 (E_RNA) where: Base-Base interactions energy: -60.541 where: short stacking energy: -24.166 Base-Backbone interact. energy: -0.582 local terms energy: -30.156414 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 0.900000 Total energy: -107.557633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.557633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.594719 (E_RNA) where: Base-Base interactions energy: -67.074 where: short stacking energy: -26.827 Base-Backbone interact. energy: -1.691 local terms energy: -38.829355 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -106.860608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.860608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.867098 (E_RNA) where: Base-Base interactions energy: -72.133 where: short stacking energy: -29.021 Base-Backbone interact. energy: -0.163 local terms energy: -34.571306 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.017 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -7.447 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: 24 Temperature: 1.000000 Total energy: -103.374625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.374625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.380692 (E_RNA) where: Base-Base interactions energy: -72.557 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.604 local terms energy: -30.220289 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -7.553 flat angles C4'-P-C4' energy: -4.915 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -103.870570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.870570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944225 (E_RNA) where: Base-Base interactions energy: -68.103 where: short stacking energy: -28.268 Base-Backbone interact. energy: -1.275 local terms energy: -34.566306 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -5.544 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -106.094702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.094702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097615 (E_RNA) where: Base-Base interactions energy: -74.013 where: short stacking energy: -31.549 Base-Backbone interact. energy: -0.001 local terms energy: -32.083502 where: bonds (distance) C4'-P energy: -5.395 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -8.434 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -7.378 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -99.496173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.496173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.509317 (E_RNA) where: Base-Base interactions energy: -66.632 where: short stacking energy: -25.810 Base-Backbone interact. energy: -0.119 local terms energy: -32.757839 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -100.806537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.806537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.820881 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -30.333 Base-Backbone interact. energy: -1.422 local terms energy: -29.330322 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -3.981 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -96.409452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.409452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.615601 (E_RNA) where: Base-Base interactions energy: -64.871 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.001 local terms energy: -31.743393 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -5.341 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -91.794830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.794830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.795519 (E_RNA) where: Base-Base interactions energy: -61.297 where: short stacking energy: -22.001 Base-Backbone interact. energy: -0.649 local terms energy: -29.849951 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -4.678 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -5.584 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -100.406591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.406591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.409693 (E_RNA) where: Base-Base interactions energy: -68.136 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.059 local terms energy: -32.215192 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -7.553 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -7.429 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: 25 Temperature: 0.900000 Total energy: -109.974512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.974512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.975468 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.111 local terms energy: -37.961366 where: bonds (distance) C4'-P energy: -5.730 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -9.758 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -106.326302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.326302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.328532 (E_RNA) where: Base-Base interactions energy: -72.509 where: short stacking energy: -30.363 Base-Backbone interact. energy: -0.291 local terms energy: -33.527900 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -106.458600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.533216 (E_RNA) where: Base-Base interactions energy: -71.649 where: short stacking energy: -28.696 Base-Backbone interact. energy: -1.239 local terms energy: -33.645491 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -5.624 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -7.742 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -101.695194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.695194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.836541 (E_RNA) where: Base-Base interactions energy: -65.324 where: short stacking energy: -25.888 Base-Backbone interact. energy: -0.913 local terms energy: -35.599583 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -8.304 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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -105.762219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.762219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.800910 (E_RNA) where: Base-Base interactions energy: -67.254 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.010 local terms energy: -38.536854 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -102.910637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.910637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.983753 (E_RNA) where: Base-Base interactions energy: -66.221 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.166 local terms energy: -36.596438 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -2.694 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -95.137344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.137344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.137344 (E_RNA) where: Base-Base interactions energy: -70.999 where: short stacking energy: -28.404 Base-Backbone interact. energy: -0.199 local terms energy: -23.939112 where: bonds (distance) C4'-P energy: -2.644 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -5.082 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -91.777795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.777795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.806182 (E_RNA) where: Base-Base interactions energy: -62.531 where: short stacking energy: -26.478 Base-Backbone interact. energy: 0.417 local terms energy: -29.692211 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -3.874 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -2.832 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -93.066237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.066237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.066237 (E_RNA) where: Base-Base interactions energy: -62.122 where: short stacking energy: -22.414 Base-Backbone interact. energy: -0.781 local terms energy: -30.162619 where: bonds (distance) C4'-P energy: -5.716 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -5.635 flat angles P-C4'-P energy: -2.270 tors. eta vs tors. theta energy: -7.483 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -86.946684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.946684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.946684 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -21.047 Base-Backbone interact. energy: -0.001 local terms energy: -30.005488 where: bonds (distance) C4'-P energy: -4.603 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -108.185887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.185887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.466944 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -29.437 Base-Backbone interact. energy: -1.379 local terms energy: -37.161636 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -5.879 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -9.458 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -106.771737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.771737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.771737 (E_RNA) where: Base-Base interactions energy: -72.240 where: short stacking energy: -28.923 Base-Backbone interact. energy: -0.020 local terms energy: -34.512045 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.000000 Total energy: -107.312940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.312940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.329040 (E_RNA) where: Base-Base interactions energy: -74.361 where: short stacking energy: -31.205 Base-Backbone interact. energy: -2.323 local terms energy: -30.644818 where: bonds (distance) C4'-P energy: -1.979 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -104.793157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.793157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.820023 (E_RNA) where: Base-Base interactions energy: -70.646 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.626 local terms energy: -33.547604 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -7.389 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -101.335490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.335490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.472753 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.184 local terms energy: -35.459592 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -8.389 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: 26 Temperature: 1.150000 Total energy: -99.417136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.417136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.417136 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -25.347 Base-Backbone interact. energy: -0.522 local terms energy: -32.482673 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -101.160378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.160378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.229105 (E_RNA) where: Base-Base interactions energy: -67.253 where: short stacking energy: -23.636 Base-Backbone interact. energy: -0.003 local terms energy: -33.973184 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -3.484 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -92.622359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.622359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.668320 (E_RNA) where: Base-Base interactions energy: -64.279 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.058 local terms energy: -28.330840 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -4.738 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: 26 Temperature: 1.300000 Total energy: -94.723999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.723999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.723999 (E_RNA) where: Base-Base interactions energy: -63.171 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.242 local terms energy: -31.311333 where: bonds (distance) C4'-P energy: -4.181 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.027 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: -0.000 (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: 26 Temperature: 1.350000 Total energy: -77.583587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.583587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.589251 (E_RNA) where: Base-Base interactions energy: -51.705 where: short stacking energy: -20.620 Base-Backbone interact. energy: -0.002 local terms energy: -25.882528 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -5.262 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -0.828 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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -108.599056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.649114 (E_RNA) where: Base-Base interactions energy: -72.648 where: short stacking energy: -32.566 Base-Backbone interact. energy: -0.018 local terms energy: -35.983423 where: bonds (distance) C4'-P energy: -6.234 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -8.110 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -107.562034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.562034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.567677 (E_RNA) where: Base-Base interactions energy: -73.997 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.813 local terms energy: -32.757790 where: bonds (distance) C4'-P energy: -4.472 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -8.258 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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -103.973538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.973538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.980537 (E_RNA) where: Base-Base interactions energy: -65.627 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.373 local terms energy: -37.980214 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -8.680 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -101.394709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.394709 (E_RNA) where: Base-Base interactions energy: -71.422 where: short stacking energy: -32.867 Base-Backbone interact. energy: -0.643 local terms energy: -29.330036 where: bonds (distance) C4'-P energy: -6.533 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -5.394 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -101.198204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.198204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.257191 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -28.900 Base-Backbone interact. energy: -0.659 local terms energy: -32.309383 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -95.925363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.925363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.011759 (E_RNA) where: Base-Base interactions energy: -65.170 where: short stacking energy: -27.075 Base-Backbone interact. energy: 0.229 local terms energy: -31.070817 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -6.285 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -101.258054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.258054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.293943 (E_RNA) where: Base-Base interactions energy: -67.558 where: short stacking energy: -26.167 Base-Backbone interact. energy: -1.716 local terms energy: -32.019411 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -8.437 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: 27 Temperature: 1.250000 Total energy: -98.507899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.507899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.592005 (E_RNA) where: Base-Base interactions energy: -66.846 where: short stacking energy: -27.463 Base-Backbone interact. energy: -1.716 local terms energy: -30.029888 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -4.636 flat angles C4'-P-C4' energy: -5.982 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -100.424715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.424715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.432297 (E_RNA) where: Base-Base interactions energy: -67.926 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.932 local terms energy: -31.574143 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -89.147030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.147030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.147030 (E_RNA) where: Base-Base interactions energy: -57.666 where: short stacking energy: -19.887 Base-Backbone interact. energy: -0.144 local terms energy: -31.337050 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -106.417931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.417931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.433052 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -26.811 Base-Backbone interact. energy: -2.562 local terms energy: -35.807433 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -7.288 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -103.711380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753365 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.022 local terms energy: -33.656617 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -108.029466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.029466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.044131 (E_RNA) where: Base-Base interactions energy: -70.962 where: short stacking energy: -30.210 Base-Backbone interact. energy: -0.119 local terms energy: -36.962834 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -7.763 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -102.287715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.287715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326962 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -25.844 Base-Backbone interact. energy: -1.665 local terms energy: -34.832532 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -100.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.733552 (E_RNA) where: Base-Base interactions energy: -66.211 where: short stacking energy: -25.560 Base-Backbone interact. energy: -0.852 local terms energy: -33.670503 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -2.175 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -102.507503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.507503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.542688 (E_RNA) where: Base-Base interactions energy: -68.646 where: short stacking energy: -31.558 Base-Backbone interact. energy: -0.000 local terms energy: -33.896434 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -3.604 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -97.209577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.209577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.328127 (E_RNA) where: Base-Base interactions energy: -61.065 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.099 local terms energy: -36.164123 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -7.263 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -94.380194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.380194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.575098 (E_RNA) where: Base-Base interactions energy: -66.862 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.010 local terms energy: -27.702528 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -2.407 tors. eta vs tors. theta energy: -5.076 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: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.774551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.774551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.833997 (E_RNA) where: Base-Base interactions energy: -63.504 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.002 local terms energy: -31.328321 where: bonds (distance) C4'-P energy: -5.726 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.343 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -99.206313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.206313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281273 (E_RNA) where: Base-Base interactions energy: -68.155 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.001 local terms energy: -31.126186 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -5.755 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -111.958856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.958856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.960887 (E_RNA) where: Base-Base interactions energy: -75.911 where: short stacking energy: -32.897 Base-Backbone interact. energy: -1.157 local terms energy: -34.893110 where: bonds (distance) C4'-P energy: -6.574 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -7.093 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: 29 Temperature: 0.950000 Total energy: -106.920618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.920618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.955951 (E_RNA) where: Base-Base interactions energy: -69.403 where: short stacking energy: -29.420 Base-Backbone interact. energy: -1.534 local terms energy: -36.018596 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -6.009 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -107.581756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581756 (E_RNA) where: Base-Base interactions energy: -73.490 where: short stacking energy: -30.541 Base-Backbone interact. energy: -0.000 local terms energy: -34.091665 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -0.734 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -105.754681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.754681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.754681 (E_RNA) where: Base-Base interactions energy: -69.540 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.660 local terms energy: -35.554398 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.238 flat angles P-C4'-P energy: -2.780 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -103.321489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.321489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333147 (E_RNA) where: Base-Base interactions energy: -66.641 where: short stacking energy: -28.031 Base-Backbone interact. energy: -0.002 local terms energy: -36.690370 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -7.270 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: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -100.749508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.749508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.749508 (E_RNA) where: Base-Base interactions energy: -67.318 where: short stacking energy: -26.431 Base-Backbone interact. energy: -1.010 local terms energy: -32.421572 where: bonds (distance) C4'-P energy: -5.365 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -96.724169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.724169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.740019 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -26.152 Base-Backbone interact. energy: -0.293 local terms energy: -32.570874 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -2.824 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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -96.137073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.137073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.203786 (E_RNA) where: Base-Base interactions energy: -64.920 where: short stacking energy: -26.580 Base-Backbone interact. energy: 0.778 local terms energy: -32.061562 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -6.199 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -95.856394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.856394 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -27.432 Base-Backbone interact. energy: -0.010 local terms energy: -31.018307 where: bonds (distance) C4'-P energy: -4.058 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -95.139302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.139302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.139302 (E_RNA) where: Base-Base interactions energy: -63.389 where: short stacking energy: -22.191 Base-Backbone interact. energy: -0.012 local terms energy: -31.737666 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -4.505 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -110.523864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.527550 (E_RNA) where: Base-Base interactions energy: -71.669 where: short stacking energy: -33.440 Base-Backbone interact. energy: -1.656 local terms energy: -37.203098 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -104.281237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.281237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281237 (E_RNA) where: Base-Base interactions energy: -69.929 where: short stacking energy: -27.909 Base-Backbone interact. energy: -1.235 local terms energy: -33.116776 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -5.467 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -104.079419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.079419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.079419 (E_RNA) where: Base-Base interactions energy: -71.180 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.006 local terms energy: -32.893486 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -105.055374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.055374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.094679 (E_RNA) where: Base-Base interactions energy: -68.379 where: short stacking energy: -29.903 Base-Backbone interact. energy: -0.962 local terms energy: -35.753650 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -8.790 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -100.678661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.678661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.777071 (E_RNA) where: Base-Base interactions energy: -64.363 where: short stacking energy: -28.568 Base-Backbone interact. energy: -1.342 local terms energy: -35.072749 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -104.345083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.345083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.345083 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.008 local terms energy: -35.583706 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.665 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: -0.000 (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: 30 Temperature: 1.200000 Total energy: -93.420365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.420365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.420365 (E_RNA) where: Base-Base interactions energy: -61.160 where: short stacking energy: -23.624 Base-Backbone interact. energy: -0.244 local terms energy: -32.017076 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -96.738064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.738064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.760214 (E_RNA) where: Base-Base interactions energy: -66.825 where: short stacking energy: -25.312 Base-Backbone interact. energy: -0.615 local terms energy: -29.320306 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -3.118 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -94.184623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.184623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.229297 (E_RNA) where: Base-Base interactions energy: -62.413 where: short stacking energy: -23.920 Base-Backbone interact. energy: -0.057 local terms energy: -31.759781 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -4.343 flat angles C4'-P-C4' energy: -6.010 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -8.112 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: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -81.417566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.417566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.468441 (E_RNA) where: Base-Base interactions energy: -56.257 where: short stacking energy: -18.171 Base-Backbone interact. energy: -0.122 local terms energy: -25.089970 where: bonds (distance) C4'-P energy: -4.035 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -2.864 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -110.254537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.254537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.254537 (E_RNA) where: Base-Base interactions energy: -73.824 where: short stacking energy: -33.162 Base-Backbone interact. energy: -1.707 local terms energy: -34.723048 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.383 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: -0.000 (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: 31 Temperature: 0.950000 Total energy: -107.230344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.230344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.230344 (E_RNA) where: Base-Base interactions energy: -70.829 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.401 local terms energy: -36.000806 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: -0.000 (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: 31 Temperature: 1.000000 Total energy: -101.232226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.232226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.256557 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -28.955 Base-Backbone interact. energy: -0.233 local terms energy: -32.820499 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -104.631753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.631753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639382 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -28.254 Base-Backbone interact. energy: -0.001 local terms energy: -33.069610 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -5.988 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -5.834 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -96.215075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.215075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.215075 (E_RNA) where: Base-Base interactions energy: -69.308 where: short stacking energy: -29.278 Base-Backbone interact. energy: -0.000 local terms energy: -26.906570 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -5.805 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -106.682370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.682370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.705565 (E_RNA) where: Base-Base interactions energy: -70.160 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.001 local terms energy: -36.544664 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -5.643 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -101.018842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.018842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.057826 (E_RNA) where: Base-Base interactions energy: -68.473 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.316 local terms energy: -32.268952 where: bonds (distance) C4'-P energy: -6.210 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -5.391 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: 31 Temperature: 1.250000 Total energy: -100.709008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.709008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.713814 (E_RNA) where: Base-Base interactions energy: -68.790 where: short stacking energy: -22.770 Base-Backbone interact. energy: -0.453 local terms energy: -31.470391 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.308 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -6.993 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: 31 Temperature: 1.300000 Total energy: -86.516297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.516297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.865532 (E_RNA) where: Base-Base interactions energy: -53.419 where: short stacking energy: -21.018 Base-Backbone interact. energy: -0.601 local terms energy: -32.844673 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.349 (S_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: 31 Temperature: 1.350000 Total energy: -49.317686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.317686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.719140 (E_RNA) where: Base-Base interactions energy: -30.476 where: short stacking energy: -11.325 Base-Backbone interact. energy: 1.245 local terms energy: -22.488855 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -5.526 flat angles P-C4'-P energy: 0.785 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 2.401 (S_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: 32 Temperature: 0.900000 Total energy: -107.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.339522 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -30.430 Base-Backbone interact. energy: -1.576 local terms energy: -35.914291 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.657 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -6.209 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -107.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.573987 (E_RNA) where: Base-Base interactions energy: -70.941 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.050 local terms energy: -36.583084 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -8.927 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -108.007497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.007497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.046798 (E_RNA) where: Base-Base interactions energy: -73.784 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.685 local terms energy: -33.577647 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -6.379 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -8.868 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -100.813783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.813783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.813783 (E_RNA) where: Base-Base interactions energy: -65.332 where: short stacking energy: -34.105 Base-Backbone interact. energy: -0.085 local terms energy: -35.396740 where: bonds (distance) C4'-P energy: -4.975 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.177 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.100000 Total energy: -104.622011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.622011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.760737 (E_RNA) where: Base-Base interactions energy: -71.589 where: short stacking energy: -29.265 Base-Backbone interact. energy: -0.399 local terms energy: -32.772706 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -0.997 tors. eta vs tors. theta energy: -6.490 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -103.311763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.311763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.362473 (E_RNA) where: Base-Base interactions energy: -66.240 where: short stacking energy: -26.236 Base-Backbone interact. energy: -1.780 local terms energy: -35.342922 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -96.993172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.993172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.068022 (E_RNA) where: Base-Base interactions energy: -68.250 where: short stacking energy: -29.465 Base-Backbone interact. energy: -0.019 local terms energy: -28.798723 where: bonds (distance) C4'-P energy: -5.252 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: 0.957 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -98.415619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.415619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.566148 (E_RNA) where: Base-Base interactions energy: -61.676 where: short stacking energy: -23.049 Base-Backbone interact. energy: -1.466 local terms energy: -35.423769 where: bonds (distance) C4'-P energy: -7.196 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -7.144 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: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -65.907026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.907026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.729564 (E_RNA) where: Base-Base interactions energy: -31.268 where: short stacking energy: -19.536 Base-Backbone interact. energy: -0.487 local terms energy: -34.974148 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.823 (S_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: -91.364937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.364937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386035 (E_RNA) where: Base-Base interactions energy: -59.773 where: short stacking energy: -22.875 Base-Backbone interact. energy: -1.155 local terms energy: -30.457955 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -6.162 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -5.985 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -107.639073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.639073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.652170 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.217 local terms energy: -36.166742 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -6.242 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -108.694498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.795033 (E_RNA) where: Base-Base interactions energy: -71.102 where: short stacking energy: -29.889 Base-Backbone interact. energy: -1.121 local terms energy: -36.571962 where: bonds (distance) C4'-P energy: -8.304 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -101.018155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.018155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.018880 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -24.335 Base-Backbone interact. energy: -0.001 local terms energy: -37.262618 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -5.349 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -106.078729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.078729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.109234 (E_RNA) where: Base-Base interactions energy: -70.477 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.949 local terms energy: -34.682586 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.775 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -104.274575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.274575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317027 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -26.690 Base-Backbone interact. energy: -0.787 local terms energy: -36.437772 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -5.585 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -99.842775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.842775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.878218 (E_RNA) where: Base-Base interactions energy: -68.480 where: short stacking energy: -27.144 Base-Backbone interact. energy: 0.139 local terms energy: -31.537220 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -4.412 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: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -102.024593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.024593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.024593 (E_RNA) where: Base-Base interactions energy: -71.553 where: short stacking energy: -30.174 Base-Backbone interact. energy: -1.240 local terms energy: -29.231537 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -1.293 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -92.426451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.426451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.485070 (E_RNA) where: Base-Base interactions energy: -63.446 where: short stacking energy: -24.523 Base-Backbone interact. energy: -0.007 local terms energy: -29.031824 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -5.659 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -3.713 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -91.816442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.816442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.836642 (E_RNA) where: Base-Base interactions energy: -63.396 where: short stacking energy: -24.505 Base-Backbone interact. energy: -0.367 local terms energy: -28.073821 where: bonds (distance) C4'-P energy: -1.911 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -96.223959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.223959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.341379 (E_RNA) where: Base-Base interactions energy: -63.809 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.030 local terms energy: -32.502464 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -5.970 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -107.774342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.774342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.783814 (E_RNA) where: Base-Base interactions energy: -70.654 where: short stacking energy: -28.490 Base-Backbone interact. energy: -0.918 local terms energy: -36.211296 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.194 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -7.094 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -106.185955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.185955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.203890 (E_RNA) where: Base-Base interactions energy: -70.373 where: short stacking energy: -28.855 Base-Backbone interact. energy: -1.134 local terms energy: -34.697264 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.652 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -8.172 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: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -107.375189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.375189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.410443 (E_RNA) where: Base-Base interactions energy: -73.625 where: short stacking energy: -29.717 Base-Backbone interact. energy: -0.000 local terms energy: -33.785464 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -6.020 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -106.861436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.861436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.270933 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -30.098 Base-Backbone interact. energy: -0.058 local terms energy: -35.235824 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -4.631 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -100.170336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.170336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.273616 (E_RNA) where: Base-Base interactions energy: -68.646 where: short stacking energy: -26.853 Base-Backbone interact. energy: 2.063 local terms energy: -33.689759 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -101.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.151357 (E_RNA) where: Base-Base interactions energy: -70.236 where: short stacking energy: -28.020 Base-Backbone interact. energy: -1.872 local terms energy: -29.043703 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -4.094 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -4.797 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -96.236279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.236279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.253330 (E_RNA) where: Base-Base interactions energy: -66.710 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.490 local terms energy: -29.052919 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.301 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -100.627618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.627618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.799287 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -27.869 Base-Backbone interact. energy: -0.398 local terms energy: -34.618900 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -97.647057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.647057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.647057 (E_RNA) where: Base-Base interactions energy: -64.324 where: short stacking energy: -27.345 Base-Backbone interact. energy: -0.021 local terms energy: -33.302428 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -5.695 flat angles C4'-P-C4' energy: -7.215 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -8.022 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -91.007881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.007881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.124719 (E_RNA) where: Base-Base interactions energy: -56.973 where: short stacking energy: -23.712 Base-Backbone interact. energy: -0.208 local terms energy: -33.944381 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -112.629406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.629406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.629406 (E_RNA) where: Base-Base interactions energy: -73.364 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.931 local terms energy: -38.334891 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -4.521 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -10.245 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -104.737300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.757661 (E_RNA) where: Base-Base interactions energy: -69.537 where: short stacking energy: -26.908 Base-Backbone interact. energy: -1.073 local terms energy: -34.147408 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -107.675105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.675105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.683919 (E_RNA) where: Base-Base interactions energy: -70.509 where: short stacking energy: -28.556 Base-Backbone interact. energy: -0.000 local terms energy: -37.175138 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -4.562 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -9.431 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: 35 Temperature: 1.050000 Total energy: -105.639509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.639509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729794 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -30.258 Base-Backbone interact. energy: -1.382 local terms energy: -36.107935 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -105.028524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.028524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.028524 (E_RNA) where: Base-Base interactions energy: -72.306 where: short stacking energy: -27.778 Base-Backbone interact. energy: -0.616 local terms energy: -32.106525 where: bonds (distance) C4'-P energy: -5.274 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -97.453031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.453031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.453031 (E_RNA) where: Base-Base interactions energy: -63.493 where: short stacking energy: -22.377 Base-Backbone interact. energy: -1.002 local terms energy: -32.958486 where: bonds (distance) C4'-P energy: -6.577 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -95.677678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.677678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.026912 (E_RNA) where: Base-Base interactions energy: -63.636 where: short stacking energy: -22.927 Base-Backbone interact. energy: -0.002 local terms energy: -32.388948 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -84.602708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.602708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.750360 (E_RNA) where: Base-Base interactions energy: -56.981 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.201 local terms energy: -27.568485 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -0.744 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -95.226115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.226115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.532322 (E_RNA) where: Base-Base interactions energy: -61.061 where: short stacking energy: -25.219 Base-Backbone interact. energy: -0.493 local terms energy: -33.978637 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -81.995712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.995712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.995712 (E_RNA) where: Base-Base interactions energy: -52.958 where: short stacking energy: -17.570 Base-Backbone interact. energy: -0.157 local terms energy: -28.880230 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -110.235487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.235487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.235487 (E_RNA) where: Base-Base interactions energy: -73.230 where: short stacking energy: -29.484 Base-Backbone interact. energy: -1.102 local terms energy: -35.903464 where: bonds (distance) C4'-P energy: -5.279 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: -0.000 (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: 36 Temperature: 0.950000 Total energy: -107.958303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.958303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995910 (E_RNA) where: Base-Base interactions energy: -69.170 where: short stacking energy: -27.485 Base-Backbone interact. energy: -0.534 local terms energy: -38.291308 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -8.085 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -103.452076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.452076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.483774 (E_RNA) where: Base-Base interactions energy: -65.995 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.068 local terms energy: -37.420733 where: bonds (distance) C4'-P energy: -5.799 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -107.135852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.135852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.135852 (E_RNA) where: Base-Base interactions energy: -75.193 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.000 local terms energy: -31.942610 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.082 flat angles C4'-P-C4' energy: -6.027 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -105.731201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.731201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.854637 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -27.841 Base-Backbone interact. energy: -1.248 local terms energy: -36.110322 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.166 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -97.331820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.331820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.577979 (E_RNA) where: Base-Base interactions energy: -63.649 where: short stacking energy: -30.216 Base-Backbone interact. energy: -0.066 local terms energy: -33.862889 where: bonds (distance) C4'-P energy: -5.547 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -93.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.416077 (E_RNA) where: Base-Base interactions energy: -59.019 where: short stacking energy: -26.085 Base-Backbone interact. energy: -0.023 local terms energy: -34.373849 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -7.697 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -94.526587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.526587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.662616 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -25.679 Base-Backbone interact. energy: -0.546 local terms energy: -32.599239 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -7.110 flat angles C4'-P-C4' energy: -5.354 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -94.258181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.258181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.263893 (E_RNA) where: Base-Base interactions energy: -59.900 where: short stacking energy: -22.317 Base-Backbone interact. energy: -1.170 local terms energy: -33.193861 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.682 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -3.726 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: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -84.175823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.175823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.581665 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -20.401 Base-Backbone interact. energy: -0.099 local terms energy: -29.994101 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -4.933 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -107.288737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.288737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400534 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -30.189 Base-Backbone interact. energy: -0.430 local terms energy: -38.660235 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -8.467 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -105.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679846 (E_RNA) where: Base-Base interactions energy: -72.227 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.394 local terms energy: -33.059231 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -6.750 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -3.085 tors. eta vs tors. theta energy: -7.046 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -106.236776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.698177 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.946 local terms energy: -38.742180 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.461 (S_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: 37 Temperature: 1.050000 Total energy: -103.553077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.553077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.591855 (E_RNA) where: Base-Base interactions energy: -68.740 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.059 local terms energy: -34.792342 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -101.309847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.309847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.309847 (E_RNA) where: Base-Base interactions energy: -71.586 where: short stacking energy: -29.092 Base-Backbone interact. energy: -1.460 local terms energy: -28.264578 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -3.849 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -101.614034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614034 (E_RNA) where: Base-Base interactions energy: -68.834 where: short stacking energy: -29.896 Base-Backbone interact. energy: -0.289 local terms energy: -32.491301 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -5.021 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -96.512167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.512167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.547646 (E_RNA) where: Base-Base interactions energy: -63.139 where: short stacking energy: -27.075 Base-Backbone interact. energy: -1.030 local terms energy: -32.378688 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -6.090 flat angles P-C4'-P energy: -3.501 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -98.174987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.174987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.174987 (E_RNA) where: Base-Base interactions energy: -64.157 where: short stacking energy: -23.202 Base-Backbone interact. energy: -0.095 local terms energy: -33.922909 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -95.911587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.911587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.921405 (E_RNA) where: Base-Base interactions energy: -63.475 where: short stacking energy: -27.833 Base-Backbone interact. energy: -0.002 local terms energy: -32.444214 where: bonds (distance) C4'-P energy: -5.563 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -5.826 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.777 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -90.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.885478 (E_RNA) where: Base-Base interactions energy: -60.769 where: short stacking energy: -22.892 Base-Backbone interact. energy: -0.579 local terms energy: -29.537024 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -2.436 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: -0.000 (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: 38 Temperature: 0.900000 Total energy: -103.381727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.381727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.464444 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -30.387 Base-Backbone interact. energy: -0.480 local terms energy: -33.136455 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -6.400 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -107.400059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.400059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400059 (E_RNA) where: Base-Base interactions energy: -71.404 where: short stacking energy: -30.205 Base-Backbone interact. energy: -0.388 local terms energy: -35.608759 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -108.548667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.548667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.548667 (E_RNA) where: Base-Base interactions energy: -70.207 where: short stacking energy: -29.927 Base-Backbone interact. energy: -1.071 local terms energy: -37.271045 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.441 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -101.186957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.186957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.273752 (E_RNA) where: Base-Base interactions energy: -62.486 where: short stacking energy: -24.910 Base-Backbone interact. energy: -1.785 local terms energy: -37.002689 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -7.975 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -105.348328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.348328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.348328 (E_RNA) where: Base-Base interactions energy: -69.294 where: short stacking energy: -29.767 Base-Backbone interact. energy: -1.792 local terms energy: -34.262054 where: bonds (distance) C4'-P energy: -5.894 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.044 flat angles P-C4'-P energy: -5.794 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: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -100.396721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.396721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.402002 (E_RNA) where: Base-Base interactions energy: -64.149 where: short stacking energy: -26.327 Base-Backbone interact. energy: -0.121 local terms energy: -36.132679 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -94.533800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.533800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.537811 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -23.265 Base-Backbone interact. energy: -0.217 local terms energy: -31.427065 where: bonds (distance) C4'-P energy: -5.264 bonds (distance) P-C4' energy: -5.895 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -92.608338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.608338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.608338 (E_RNA) where: Base-Base interactions energy: -60.289 where: short stacking energy: -24.887 Base-Backbone interact. energy: -0.450 local terms energy: -31.869122 where: bonds (distance) C4'-P energy: -4.838 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -99.674669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.674669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.785831 (E_RNA) where: Base-Base interactions energy: -64.329 where: short stacking energy: -29.413 Base-Backbone interact. energy: -0.266 local terms energy: -35.190926 where: bonds (distance) C4'-P energy: -5.631 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -94.587781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.587781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.928700 (E_RNA) where: Base-Base interactions energy: -66.103 where: short stacking energy: -29.343 Base-Backbone interact. energy: -0.000 local terms energy: -28.825505 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -5.260 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -108.401173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.401173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.422466 (E_RNA) where: Base-Base interactions energy: -69.611 where: short stacking energy: -25.928 Base-Backbone interact. energy: -0.568 local terms energy: -38.243835 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.578 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -9.226 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -108.145144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.145144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.161871 (E_RNA) where: Base-Base interactions energy: -71.347 where: short stacking energy: -28.622 Base-Backbone interact. energy: -0.321 local terms energy: -36.494188 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -8.261 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: 39 Temperature: 1.000000 Total energy: -105.729501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.766441 (E_RNA) where: Base-Base interactions energy: -68.938 where: short stacking energy: -28.356 Base-Backbone interact. energy: -1.300 local terms energy: -35.527678 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -7.538 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -99.566873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.566873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.592683 (E_RNA) where: Base-Base interactions energy: -61.010 where: short stacking energy: -25.871 Base-Backbone interact. energy: 0.162 local terms energy: -38.745209 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -99.746997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.746997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.959764 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.001 local terms energy: -33.432486 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -7.788 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -99.308432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.308432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.324930 (E_RNA) where: Base-Base interactions energy: -70.116 where: short stacking energy: -23.383 Base-Backbone interact. energy: -0.276 local terms energy: -28.932695 where: bonds (distance) C4'-P energy: -5.832 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.925 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -97.935998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.935998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.936100 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -28.159 Base-Backbone interact. energy: -0.001 local terms energy: -26.221528 where: bonds (distance) C4'-P energy: -6.585 bonds (distance) P-C4' energy: -5.426 flat angles C4'-P-C4' energy: -2.862 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -7.425 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -97.229975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.229975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.352283 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -26.838 Base-Backbone interact. energy: -0.305 local terms energy: -30.938063 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.553 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -1.103 tors. eta vs tors. theta energy: -8.003 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -91.074145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.074145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.598008 (E_RNA) where: Base-Base interactions energy: -59.938 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.058 local terms energy: -31.601738 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -5.300 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -89.431215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.431215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.431807 (E_RNA) where: Base-Base interactions energy: -54.491 where: short stacking energy: -17.488 Base-Backbone interact. energy: -0.000 local terms energy: -34.940295 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -107.402542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.402542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.457362 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.004 local terms energy: -36.416955 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -105.159350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.159350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.189772 (E_RNA) where: Base-Base interactions energy: -69.042 where: short stacking energy: -27.617 Base-Backbone interact. energy: -0.006 local terms energy: -36.142300 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -6.155 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -104.545513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.545513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.545513 (E_RNA) where: Base-Base interactions energy: -71.923 where: short stacking energy: -27.331 Base-Backbone interact. energy: -0.001 local terms energy: -32.620884 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -7.078 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -100.314931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.314931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.346396 (E_RNA) where: Base-Base interactions energy: -61.011 where: short stacking energy: -24.081 Base-Backbone interact. energy: -2.132 local terms energy: -37.203494 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -99.462886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.462886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.610366 (E_RNA) where: Base-Base interactions energy: -62.395 where: short stacking energy: -25.659 Base-Backbone interact. energy: -1.276 local terms energy: -35.939621 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -6.050 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -101.130871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.130871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.182294 (E_RNA) where: Base-Base interactions energy: -66.393 where: short stacking energy: -24.560 Base-Backbone interact. energy: -0.367 local terms energy: -34.422910 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -97.234887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.234887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.269176 (E_RNA) where: Base-Base interactions energy: -65.279 where: short stacking energy: -31.102 Base-Backbone interact. energy: -0.001 local terms energy: -31.989014 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -6.455 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -98.291857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.338897 (E_RNA) where: Base-Base interactions energy: -64.633 where: short stacking energy: -24.570 Base-Backbone interact. energy: -0.332 local terms energy: -33.373115 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -91.305882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.305882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.329488 (E_RNA) where: Base-Base interactions energy: -62.026 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.098 local terms energy: -29.205663 where: bonds (distance) C4'-P energy: -4.260 bonds (distance) P-C4' energy: -4.076 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -8.551 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -91.290707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.290707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.314720 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -30.916 Base-Backbone interact. energy: -0.000 local terms energy: -25.830076 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -5.772 flat angles C4'-P-C4' energy: -3.005 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -4.962 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -103.510707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.510707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.524738 (E_RNA) where: Base-Base interactions energy: -69.595 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.447 local terms energy: -33.482925 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.662 flat angles C4'-P-C4' energy: -5.604 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -9.577 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -109.881047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.881047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.899844 (E_RNA) where: Base-Base interactions energy: -74.110 where: short stacking energy: -29.865 Base-Backbone interact. energy: -0.515 local terms energy: -35.274262 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -6.881 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -103.343196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.343196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.384802 (E_RNA) where: Base-Base interactions energy: -69.301 where: short stacking energy: -24.519 Base-Backbone interact. energy: -0.001 local terms energy: -34.082388 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -6.374 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -104.374337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.374337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.406342 (E_RNA) where: Base-Base interactions energy: -68.710 where: short stacking energy: -24.694 Base-Backbone interact. energy: -0.097 local terms energy: -35.598751 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -6.450 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -104.273799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.273799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335104 (E_RNA) where: Base-Base interactions energy: -67.167 where: short stacking energy: -24.220 Base-Backbone interact. energy: -0.247 local terms energy: -36.920133 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -7.261 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -98.904124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.904124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.096326 (E_RNA) where: Base-Base interactions energy: -64.187 where: short stacking energy: -24.263 Base-Backbone interact. energy: -0.544 local terms energy: -34.365314 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.217 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -93.012999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.012999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.202741 (E_RNA) where: Base-Base interactions energy: -62.584 where: short stacking energy: -27.350 Base-Backbone interact. energy: -0.781 local terms energy: -29.837669 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -0.923 tors. eta vs tors. theta energy: -6.612 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: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -100.120194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.120194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.127171 (E_RNA) where: Base-Base interactions energy: -68.976 where: short stacking energy: -28.075 Base-Backbone interact. energy: -0.015 local terms energy: -31.135614 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.323 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -4.751 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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -92.274349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.274349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.500194 (E_RNA) where: Base-Base interactions energy: -61.069 where: short stacking energy: -28.362 Base-Backbone interact. energy: -0.058 local terms energy: -31.373113 where: bonds (distance) C4'-P energy: -4.173 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -93.306430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.306430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.348223 (E_RNA) where: Base-Base interactions energy: -59.715 where: short stacking energy: -23.468 Base-Backbone interact. energy: -1.971 local terms energy: -31.662575 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -6.914 flat angles C4'-P-C4' energy: -7.076 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -106.151923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.151923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.151923 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.002 local terms energy: -35.861812 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -2.199 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 0.950000 Total energy: -109.686995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.686995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.686995 (E_RNA) where: Base-Base interactions energy: -73.432 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.205 local terms energy: -36.049084 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: -0.000 (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: 42 Temperature: 1.000000 Total energy: -106.447634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.447634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.459381 (E_RNA) where: Base-Base interactions energy: -70.559 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.848 local terms energy: -35.052363 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -5.092 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -7.039 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: 42 Temperature: 1.050000 Total energy: -105.959924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.959924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.039038 (E_RNA) where: Base-Base interactions energy: -68.787 where: short stacking energy: -26.915 Base-Backbone interact. energy: -0.065 local terms energy: -37.186522 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -106.768353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.768353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.789951 (E_RNA) where: Base-Base interactions energy: -68.745 where: short stacking energy: -28.394 Base-Backbone interact. energy: -0.587 local terms energy: -37.458072 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -8.436 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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -97.182698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.182698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.198822 (E_RNA) where: Base-Base interactions energy: -64.276 where: short stacking energy: -24.343 Base-Backbone interact. energy: -1.737 local terms energy: -31.185768 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -5.783 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -6.665 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -98.197010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.197010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.215155 (E_RNA) where: Base-Base interactions energy: -60.383 where: short stacking energy: -27.195 Base-Backbone interact. energy: -0.235 local terms energy: -37.597090 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -94.899260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.899260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.958754 (E_RNA) where: Base-Base interactions energy: -60.166 where: short stacking energy: -23.715 Base-Backbone interact. energy: -0.179 local terms energy: -34.613975 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -95.868131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.868131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.877909 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -26.520 Base-Backbone interact. energy: 0.089 local terms energy: -27.532763 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -5.047 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -6.697 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: 42 Temperature: 1.350000 Total energy: -89.317923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.317923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.322423 (E_RNA) where: Base-Base interactions energy: -55.170 where: short stacking energy: -21.162 Base-Backbone interact. energy: -1.663 local terms energy: -32.489079 where: bonds (distance) C4'-P energy: -3.026 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -6.215 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -111.121481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.235001 (E_RNA) where: Base-Base interactions energy: -74.379 where: short stacking energy: -30.148 Base-Backbone interact. energy: -0.107 local terms energy: -36.749406 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -3.182 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -110.121797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.121797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.121797 (E_RNA) where: Base-Base interactions energy: -72.591 where: short stacking energy: -29.594 Base-Backbone interact. energy: -0.675 local terms energy: -36.855914 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -6.115 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: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -107.594385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.608052 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -27.267 Base-Backbone interact. energy: -1.443 local terms energy: -37.278411 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.104 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -7.082 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: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -103.269843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.269843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.269843 (E_RNA) where: Base-Base interactions energy: -68.723 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.122 local terms energy: -34.424907 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -99.775999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.775999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.787112 (E_RNA) where: Base-Base interactions energy: -66.650 where: short stacking energy: -30.266 Base-Backbone interact. energy: -0.776 local terms energy: -32.361509 where: bonds (distance) C4'-P energy: -5.576 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -5.784 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -98.940584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.940584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.963549 (E_RNA) where: Base-Base interactions energy: -64.026 where: short stacking energy: -22.341 Base-Backbone interact. energy: -0.083 local terms energy: -34.854559 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -98.961509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.961509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.229518 (E_RNA) where: Base-Base interactions energy: -69.684 where: short stacking energy: -29.431 Base-Backbone interact. energy: -0.198 local terms energy: -29.347412 where: bonds (distance) C4'-P energy: -5.370 bonds (distance) P-C4' energy: -6.827 flat angles C4'-P-C4' energy: -6.164 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: -7.912 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -99.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.070369 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -25.514 Base-Backbone interact. energy: -1.014 local terms energy: -32.163423 where: bonds (distance) C4'-P energy: -5.422 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -5.082 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -95.013284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.013284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.237001 (E_RNA) where: Base-Base interactions energy: -63.349 where: short stacking energy: -28.604 Base-Backbone interact. energy: -0.701 local terms energy: -31.187074 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -4.529 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -92.826526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.826526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.826526 (E_RNA) where: Base-Base interactions energy: -58.060 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.240 local terms energy: -34.526469 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 0.900000 Total energy: -110.115403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.115403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.145935 (E_RNA) where: Base-Base interactions energy: -69.025 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.462 local terms energy: -40.659428 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -107.798395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.798395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.798395 (E_RNA) where: Base-Base interactions energy: -68.051 where: short stacking energy: -26.273 Base-Backbone interact. energy: -0.388 local terms energy: -39.359521 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -102.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.343208 (E_RNA) where: Base-Base interactions energy: -67.640 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.350 local terms energy: -34.353553 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -6.698 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -99.587220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673577 (E_RNA) where: Base-Base interactions energy: -63.622 where: short stacking energy: -22.392 Base-Backbone interact. energy: -1.336 local terms energy: -34.716058 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -8.087 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -103.904165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.904165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.955165 (E_RNA) where: Base-Base interactions energy: -68.586 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.489 local terms energy: -34.879986 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.671 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -4.853 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -96.663636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.768882 (E_RNA) where: Base-Base interactions energy: -64.935 where: short stacking energy: -23.182 Base-Backbone interact. energy: -0.744 local terms energy: -31.089606 where: bonds (distance) C4'-P energy: -3.246 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -6.243 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -99.430178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.430178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.434783 (E_RNA) where: Base-Base interactions energy: -69.990 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.062 local terms energy: -29.383219 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -6.622 flat angles C4'-P-C4' energy: -8.206 flat angles P-C4'-P energy: -0.516 tors. eta vs tors. theta energy: -7.685 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: 44 Temperature: 1.250000 Total energy: -92.789375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.789375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.815477 (E_RNA) where: Base-Base interactions energy: -62.568 where: short stacking energy: -24.451 Base-Backbone interact. energy: -0.652 local terms energy: -29.595876 where: bonds (distance) C4'-P energy: -5.894 bonds (distance) P-C4' energy: -3.268 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -5.671 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -94.241849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.241849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.254525 (E_RNA) where: Base-Base interactions energy: -64.837 where: short stacking energy: -24.677 Base-Backbone interact. energy: -0.097 local terms energy: -29.320499 where: bonds (distance) C4'-P energy: -5.593 bonds (distance) P-C4' energy: -4.413 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -3.337 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -86.036483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.144169 (E_RNA) where: Base-Base interactions energy: -57.685 where: short stacking energy: -21.433 Base-Backbone interact. energy: 2.563 local terms energy: -31.022623 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -2.493 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: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -109.541315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.541315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.541315 (E_RNA) where: Base-Base interactions energy: -74.347 where: short stacking energy: -33.006 Base-Backbone interact. energy: -0.168 local terms energy: -35.026240 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.174 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.950000 Total energy: -105.784677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.862946 (E_RNA) where: Base-Base interactions energy: -66.723 where: short stacking energy: -27.269 Base-Backbone interact. energy: -1.661 local terms energy: -37.478834 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -107.759113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.759113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.797205 (E_RNA) where: Base-Base interactions energy: -68.896 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.371 local terms energy: -38.530547 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.988 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -102.361901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.361901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.457446 (E_RNA) where: Base-Base interactions energy: -64.895 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.301 local terms energy: -37.261757 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -7.156 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -105.600821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.600821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.615054 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -26.125 Base-Backbone interact. energy: 2.019 local terms energy: -36.751031 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.191 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -7.974 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -100.734056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.734056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.734056 (E_RNA) where: Base-Base interactions energy: -70.138 where: short stacking energy: -29.690 Base-Backbone interact. energy: -1.072 local terms energy: -29.523449 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -4.211 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -96.105620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.105620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.105620 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -22.850 Base-Backbone interact. energy: -0.000 local terms energy: -33.316592 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -4.626 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -95.407859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.407859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.407859 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.279 local terms energy: -31.318205 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -5.536 flat angles P-C4'-P energy: -3.092 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -90.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.669547 (E_RNA) where: Base-Base interactions energy: -62.613 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.019 local terms energy: -28.037101 where: bonds (distance) C4'-P energy: -6.288 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.975 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -3.810 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -88.001334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.001334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.125083 (E_RNA) where: Base-Base interactions energy: -53.410 where: short stacking energy: -20.444 Base-Backbone interact. energy: -0.100 local terms energy: -34.615569 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -5.997 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -4.186 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: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -107.329166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.329166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.329166 (E_RNA) where: Base-Base interactions energy: -73.370 where: short stacking energy: -30.492 Base-Backbone interact. energy: -0.960 local terms energy: -32.998370 where: bonds (distance) C4'-P energy: -4.554 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -109.851347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.851347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.883888 (E_RNA) where: Base-Base interactions energy: -73.591 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.989 local terms energy: -35.303051 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.414 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -6.244 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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -103.350134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.350134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.350134 (E_RNA) where: Base-Base interactions energy: -67.811 where: short stacking energy: -28.647 Base-Backbone interact. energy: -0.538 local terms energy: -35.001213 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -9.168 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -109.503242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.564747 (E_RNA) where: Base-Base interactions energy: -71.443 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.010 local terms energy: -38.111064 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -102.935299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.935299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.935299 (E_RNA) where: Base-Base interactions energy: -67.832 where: short stacking energy: -26.220 Base-Backbone interact. energy: -0.015 local terms energy: -35.088190 where: bonds (distance) C4'-P energy: -7.505 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -8.171 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -107.394243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.394243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.404739 (E_RNA) where: Base-Base interactions energy: -69.788 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.821 local terms energy: -36.795982 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.172 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -95.538014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.538014 (E_RNA) where: Base-Base interactions energy: -64.313 where: short stacking energy: -26.681 Base-Backbone interact. energy: -0.640 local terms energy: -30.585225 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -5.715 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.250000 Total energy: -100.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.779275 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.000 local terms energy: -37.583702 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -7.947 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -58.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.160124 (E_RNA) where: Base-Base interactions energy: -36.010 where: short stacking energy: -11.641 Base-Backbone interact. energy: -0.208 local terms energy: -25.942767 where: bonds (distance) C4'-P energy: -4.901 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -4.050 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -98.151595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.151595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.190905 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.949 local terms energy: -34.641172 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -6.563 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -8.322 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: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -108.835543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835543 (E_RNA) where: Base-Base interactions energy: -70.919 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.588 local terms energy: -37.329250 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 0.950000 Total energy: -106.795298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.795298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.898816 (E_RNA) where: Base-Base interactions energy: -73.845 where: short stacking energy: -29.258 Base-Backbone interact. energy: -1.192 local terms energy: -31.861732 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.799 flat angles P-C4'-P energy: -2.953 tors. eta vs tors. theta energy: -6.491 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -103.793908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.793908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.142825 (E_RNA) where: Base-Base interactions energy: -65.355 where: short stacking energy: -29.233 Base-Backbone interact. energy: -1.301 local terms energy: -37.487176 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.349 (S_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: -103.611235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.611235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.638323 (E_RNA) where: Base-Base interactions energy: -69.765 where: short stacking energy: -30.545 Base-Backbone interact. energy: -1.304 local terms energy: -32.569086 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.210 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -6.475 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: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -103.513644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.513644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.513644 (E_RNA) where: Base-Base interactions energy: -69.263 where: short stacking energy: -28.984 Base-Backbone interact. energy: -0.010 local terms energy: -34.240294 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -96.735984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.875306 (E_RNA) where: Base-Base interactions energy: -60.475 where: short stacking energy: -21.825 Base-Backbone interact. energy: -0.707 local terms energy: -35.693671 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -4.825 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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -95.323943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.323943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.363168 (E_RNA) where: Base-Base interactions energy: -65.800 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.397 local terms energy: -29.166560 where: bonds (distance) C4'-P energy: -5.096 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.012 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -6.946 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -94.847036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.847036 (E_RNA) where: Base-Base interactions energy: -59.292 where: short stacking energy: -21.137 Base-Backbone interact. energy: -0.534 local terms energy: -35.020410 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -7.846 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: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -90.497056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.497056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.708078 (E_RNA) where: Base-Base interactions energy: -60.649 where: short stacking energy: -26.668 Base-Backbone interact. energy: -0.000 local terms energy: -30.058745 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -91.556131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.556131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.557997 (E_RNA) where: Base-Base interactions energy: -59.419 where: short stacking energy: -23.412 Base-Backbone interact. energy: -1.150 local terms energy: -30.988699 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -8.667 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -106.314354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.314354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.314354 (E_RNA) where: Base-Base interactions energy: -69.516 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.547 local terms energy: -36.250976 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -106.997744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.028520 (E_RNA) where: Base-Base interactions energy: -71.651 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.000 local terms energy: -35.377611 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.290 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -102.782864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.782864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.801200 (E_RNA) where: Base-Base interactions energy: -69.165 where: short stacking energy: -28.151 Base-Backbone interact. energy: -2.029 local terms energy: -31.607029 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -6.782 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -99.621745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.621745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.790031 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.477 local terms energy: -36.509233 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -9.443 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -108.140193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.140193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.151050 (E_RNA) where: Base-Base interactions energy: -69.285 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.117 local terms energy: -38.749466 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -97.476967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.476967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.821928 (E_RNA) where: Base-Base interactions energy: -62.579 where: short stacking energy: -20.952 Base-Backbone interact. energy: -0.000 local terms energy: -35.243133 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.237 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.345 (S_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: 48 Temperature: 1.200000 Total energy: -103.109892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.109892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109892 (E_RNA) where: Base-Base interactions energy: -68.168 where: short stacking energy: -27.856 Base-Backbone interact. energy: -0.101 local terms energy: -34.841495 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -6.332 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: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -95.838903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.838903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.838903 (E_RNA) where: Base-Base interactions energy: -63.746 where: short stacking energy: -23.826 Base-Backbone interact. energy: -1.808 local terms energy: -30.284561 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -4.652 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -93.284009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.284009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.284009 (E_RNA) where: Base-Base interactions energy: -59.362 where: short stacking energy: -20.841 Base-Backbone interact. energy: -0.720 local terms energy: -33.201295 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -91.368719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.368719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.393308 (E_RNA) where: Base-Base interactions energy: -60.995 where: short stacking energy: -19.408 Base-Backbone interact. energy: 0.718 local terms energy: -31.116422 where: bonds (distance) C4'-P energy: -6.144 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -4.949 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -107.521851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.529451 (E_RNA) where: Base-Base interactions energy: -71.451 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.059 local terms energy: -36.019615 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -7.349 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -107.943857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.943857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.164391 (E_RNA) where: Base-Base interactions energy: -70.586 where: short stacking energy: -28.072 Base-Backbone interact. energy: -1.332 local terms energy: -36.246592 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -5.619 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.221 (S_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: 49 Temperature: 1.000000 Total energy: -106.673662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.673662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.673662 (E_RNA) where: Base-Base interactions energy: -68.852 where: short stacking energy: -27.414 Base-Backbone interact. energy: -1.248 local terms energy: -36.573697 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -105.424352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.424352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.527034 (E_RNA) where: Base-Base interactions energy: -72.070 where: short stacking energy: -31.062 Base-Backbone interact. energy: -1.206 local terms energy: -32.250855 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -104.762216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.762216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.762216 (E_RNA) where: Base-Base interactions energy: -67.746 where: short stacking energy: -27.994 Base-Backbone interact. energy: 0.512 local terms energy: -37.528605 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -96.677021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.677021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.763474 (E_RNA) where: Base-Base interactions energy: -60.108 where: short stacking energy: -20.258 Base-Backbone interact. energy: -0.009 local terms energy: -36.647227 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -5.831 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -98.028635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.028635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.085230 (E_RNA) where: Base-Base interactions energy: -68.625 where: short stacking energy: -27.978 Base-Backbone interact. energy: -2.017 local terms energy: -27.444010 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -5.487 flat angles C4'-P-C4' energy: -5.480 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -5.262 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -90.403286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.403286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.414301 (E_RNA) where: Base-Base interactions energy: -62.758 where: short stacking energy: -23.088 Base-Backbone interact. energy: -0.276 local terms energy: -27.380154 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -2.385 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -4.864 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -92.249420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.249420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.348003 (E_RNA) where: Base-Base interactions energy: -56.935 where: short stacking energy: -26.367 Base-Backbone interact. energy: -0.003 local terms energy: -35.410000 where: bonds (distance) C4'-P energy: -6.283 bonds (distance) P-C4' energy: -6.925 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -6.661 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -90.356728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.356728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.363645 (E_RNA) where: Base-Base interactions energy: -62.335 where: short stacking energy: -22.542 Base-Backbone interact. energy: -0.110 local terms energy: -27.918577 where: bonds (distance) C4'-P energy: -4.615 bonds (distance) P-C4' energy: -6.471 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -5.770 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: 50 Temperature: 0.900000 Total energy: -107.906133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.906133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.906133 (E_RNA) where: Base-Base interactions energy: -69.675 where: short stacking energy: -31.910 Base-Backbone interact. energy: -1.746 local terms energy: -36.484392 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: -0.000 (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: 50 Temperature: 0.950000 Total energy: -108.426496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.426496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426496 (E_RNA) where: Base-Base interactions energy: -70.521 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.890 local terms energy: -37.015486 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -104.918573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.918573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.918573 (E_RNA) where: Base-Base interactions energy: -67.506 where: short stacking energy: -22.669 Base-Backbone interact. energy: -0.366 local terms energy: -37.047068 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.050000 Total energy: -101.973454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.973454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.979754 (E_RNA) where: Base-Base interactions energy: -67.769 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.271 local terms energy: -33.939972 where: bonds (distance) C4'-P energy: -5.662 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -5.371 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -8.699 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -100.599451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.599451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.922449 (E_RNA) where: Base-Base interactions energy: -65.533 where: short stacking energy: -24.164 Base-Backbone interact. energy: -1.704 local terms energy: -33.685907 where: bonds (distance) C4'-P energy: -6.412 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.712 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -97.736786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.736786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.947514 (E_RNA) where: Base-Base interactions energy: -63.742 where: short stacking energy: -32.235 Base-Backbone interact. energy: -0.085 local terms energy: -34.120401 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.309 flat angles P-C4'-P energy: -3.337 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -100.621079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.621079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.766689 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -25.571 Base-Backbone interact. energy: 0.126 local terms energy: -37.548037 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.530 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -95.678431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.678431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.678431 (E_RNA) where: Base-Base interactions energy: -65.807 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.758 local terms energy: -29.113084 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -7.367 flat angles C4'-P-C4' energy: -6.452 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -94.713374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.713374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.735887 (E_RNA) where: Base-Base interactions energy: -60.985 where: short stacking energy: -24.063 Base-Backbone interact. energy: -0.004 local terms energy: -33.746749 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -88.960480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.960480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.960480 (E_RNA) where: Base-Base interactions energy: -62.674 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.426 local terms energy: -25.859933 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -0.882 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -106.105911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.105911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.105911 (E_RNA) where: Base-Base interactions energy: -71.804 where: short stacking energy: -25.592 Base-Backbone interact. energy: -0.027 local terms energy: -34.275502 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -5.994 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -107.559254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.559254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.559254 (E_RNA) where: Base-Base interactions energy: -71.564 where: short stacking energy: -28.994 Base-Backbone interact. energy: -0.009 local terms energy: -35.986603 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -101.915080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.922915 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -29.451 Base-Backbone interact. energy: -0.000 local terms energy: -32.423131 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -4.412 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -8.739 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: 51 Temperature: 1.050000 Total energy: -102.057507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.057507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288606 (E_RNA) where: Base-Base interactions energy: -66.753 where: short stacking energy: -27.222 Base-Backbone interact. energy: -0.064 local terms energy: -35.471606 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -3.501 tors. eta vs tors. theta energy: -7.633 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: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -106.574740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.574740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.681770 (E_RNA) where: Base-Base interactions energy: -71.674 where: short stacking energy: -31.425 Base-Backbone interact. energy: -0.248 local terms energy: -34.760228 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -100.046764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.046764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.098966 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -25.176 Base-Backbone interact. energy: -1.683 local terms energy: -33.720353 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -104.495176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.495176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639666 (E_RNA) where: Base-Base interactions energy: -69.439 where: short stacking energy: -30.626 Base-Backbone interact. energy: -1.100 local terms energy: -34.100030 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.877 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -95.362518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.362518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.568109 (E_RNA) where: Base-Base interactions energy: -61.005 where: short stacking energy: -27.743 Base-Backbone interact. energy: -0.000 local terms energy: -34.562563 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -6.724 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -95.055049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.055049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.060866 (E_RNA) where: Base-Base interactions energy: -63.647 where: short stacking energy: -21.271 Base-Backbone interact. energy: -0.370 local terms energy: -31.043611 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -6.920 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -5.655 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -91.206493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.206493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282241 (E_RNA) where: Base-Base interactions energy: -61.774 where: short stacking energy: -23.054 Base-Backbone interact. energy: -0.001 local terms energy: -29.507532 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.049 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -105.576219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.576219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.576219 (E_RNA) where: Base-Base interactions energy: -66.866 where: short stacking energy: -30.317 Base-Backbone interact. energy: -0.000 local terms energy: -38.709565 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -7.934 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -105.286841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.286841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.286841 (E_RNA) where: Base-Base interactions energy: -70.632 where: short stacking energy: -27.429 Base-Backbone interact. energy: -0.455 local terms energy: -34.199960 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.146 flat angles C4'-P-C4' energy: -6.473 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: -0.000 (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: 52 Temperature: 1.000000 Total energy: -102.136316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.136316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165144 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -28.518 Base-Backbone interact. energy: -0.132 local terms energy: -31.908511 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -3.175 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -8.511 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -104.053981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.053981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.053981 (E_RNA) where: Base-Base interactions energy: -67.487 where: short stacking energy: -28.219 Base-Backbone interact. energy: -1.452 local terms energy: -35.114536 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 1.100000 Total energy: -100.246069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.246069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.254215 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -27.923 Base-Backbone interact. energy: -0.006 local terms energy: -31.684111 where: bonds (distance) C4'-P energy: -5.220 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -6.250 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -7.052 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -100.950034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.950034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.064681 (E_RNA) where: Base-Base interactions energy: -67.947 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.842 local terms energy: -32.275092 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.162 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -5.571 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -100.356279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.356279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.362729 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -30.492 Base-Backbone interact. energy: -0.381 local terms energy: -34.307859 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.004 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -2.660 tors. eta vs tors. theta energy: -7.304 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: 52 Temperature: 1.250000 Total energy: -97.183272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.183272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.183272 (E_RNA) where: Base-Base interactions energy: -65.350 where: short stacking energy: -25.228 Base-Backbone interact. energy: -0.177 local terms energy: -31.656014 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -1.684 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 1.300000 Total energy: -96.079151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.152092 (E_RNA) where: Base-Base interactions energy: -62.206 where: short stacking energy: -25.688 Base-Backbone interact. energy: -0.260 local terms energy: -33.686769 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -6.428 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -7.484 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: 52 Temperature: 1.350000 Total energy: -92.455202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.455202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.533644 (E_RNA) where: Base-Base interactions energy: -63.364 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.019 local terms energy: -29.150556 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -107.098164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.098164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.098164 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.020 local terms energy: -34.328893 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.144 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -108.088707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.088707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.118893 (E_RNA) where: Base-Base interactions energy: -70.465 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.511 local terms energy: -37.143075 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -7.439 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -107.730326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.730326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.745185 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -23.772 Base-Backbone interact. energy: -0.001 local terms energy: -39.651560 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -103.017926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.017926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.088652 (E_RNA) where: Base-Base interactions energy: -70.032 where: short stacking energy: -31.146 Base-Backbone interact. energy: -0.025 local terms energy: -33.031588 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -5.718 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -103.234633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.234633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.239070 (E_RNA) where: Base-Base interactions energy: -68.598 where: short stacking energy: -26.901 Base-Backbone interact. energy: -2.053 local terms energy: -32.587668 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -104.616308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.616308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.667555 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.997 local terms energy: -36.505293 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -5.397 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -97.400644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.400644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.418771 (E_RNA) where: Base-Base interactions energy: -68.837 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.687 local terms energy: -27.894931 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -4.540 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -5.365 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -105.268900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.268900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.318243 (E_RNA) where: Base-Base interactions energy: -66.270 where: short stacking energy: -26.289 Base-Backbone interact. energy: -1.045 local terms energy: -38.003765 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -8.070 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -93.219232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.219232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.264266 (E_RNA) where: Base-Base interactions energy: -61.934 where: short stacking energy: -19.444 Base-Backbone interact. energy: -1.520 local terms energy: -29.810748 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -5.864 flat angles C4'-P-C4' energy: -6.287 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -5.429 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: 53 Temperature: 1.350000 Total energy: -94.107119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.107119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.107119 (E_RNA) where: Base-Base interactions energy: -64.786 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.001 local terms energy: -29.320060 where: bonds (distance) C4'-P energy: -5.581 bonds (distance) P-C4' energy: -6.019 flat angles C4'-P-C4' energy: -3.990 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -108.057667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.057667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.249574 (E_RNA) where: Base-Base interactions energy: -68.944 where: short stacking energy: -27.808 Base-Backbone interact. energy: -0.655 local terms energy: -38.650380 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -108.189410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.189410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.203941 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.001 local terms energy: -34.925379 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -5.247 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -7.778 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: 54 Temperature: 1.000000 Total energy: -104.019486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.019486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.029513 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -24.749 Base-Backbone interact. energy: -2.118 local terms energy: -37.629631 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -7.583 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -100.651851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.651851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.651851 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.000 local terms energy: -35.264678 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -6.312 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -106.167224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.167224 (E_RNA) where: Base-Base interactions energy: -71.467 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.366 local terms energy: -34.334614 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -6.468 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -100.354529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.354529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.354529 (E_RNA) where: Base-Base interactions energy: -65.232 where: short stacking energy: -26.944 Base-Backbone interact. energy: -0.306 local terms energy: -34.816640 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -2.874 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -105.021706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.021706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.050580 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -26.820 Base-Backbone interact. energy: -1.218 local terms energy: -36.621827 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -7.365 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -94.460321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.460321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.591333 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.843 local terms energy: -30.004330 where: bonds (distance) C4'-P energy: -3.197 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -95.446043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.512268 (E_RNA) where: Base-Base interactions energy: -64.754 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.000 local terms energy: -30.758450 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -4.075 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -5.885 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: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -91.714036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.714036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.715355 (E_RNA) where: Base-Base interactions energy: -61.941 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.027 local terms energy: -29.747470 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -4.920 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -5.103 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -105.575101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.575101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.617979 (E_RNA) where: Base-Base interactions energy: -69.998 where: short stacking energy: -28.195 Base-Backbone interact. energy: -0.942 local terms energy: -34.678141 where: bonds (distance) C4'-P energy: -8.425 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -5.082 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -8.344 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -103.138361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.138361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.163055 (E_RNA) where: Base-Base interactions energy: -69.755 where: short stacking energy: -30.123 Base-Backbone interact. energy: -0.002 local terms energy: -33.405915 where: bonds (distance) C4'-P energy: -4.889 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -6.236 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -106.140357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.140357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.282205 (E_RNA) where: Base-Base interactions energy: -67.567 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.781 local terms energy: -37.933774 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -7.364 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -106.175623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.175623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.175623 (E_RNA) where: Base-Base interactions energy: -71.072 where: short stacking energy: -33.496 Base-Backbone interact. energy: -0.000 local terms energy: -35.103942 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -3.451 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -104.311209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.311209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.378436 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -26.455 Base-Backbone interact. energy: -0.067 local terms energy: -36.079138 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -104.064781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.064781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.163238 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -28.565 Base-Backbone interact. energy: -1.143 local terms energy: -34.235866 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -97.472371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.472371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.496029 (E_RNA) where: Base-Base interactions energy: -67.307 where: short stacking energy: -25.707 Base-Backbone interact. energy: 0.054 local terms energy: -30.243016 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -7.197 flat angles C4'-P-C4' energy: -5.058 flat angles P-C4'-P energy: -3.826 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -93.202868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.202868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.267055 (E_RNA) where: Base-Base interactions energy: -65.021 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.011 local terms energy: -28.234908 where: bonds (distance) C4'-P energy: -5.319 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -2.140 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -93.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.646459 (E_RNA) where: Base-Base interactions energy: -63.835 where: short stacking energy: -23.109 Base-Backbone interact. energy: -0.005 local terms energy: -29.805978 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -4.987 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -96.650578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.650578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.653769 (E_RNA) where: Base-Base interactions energy: -68.684 where: short stacking energy: -27.748 Base-Backbone interact. energy: -0.921 local terms energy: -27.048195 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -5.721 flat angles C4'-P-C4' energy: -5.855 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -6.366 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -107.746708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.746708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.756593 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -28.235 Base-Backbone interact. energy: 0.104 local terms energy: -33.034254 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -5.992 flat angles C4'-P-C4' energy: -5.961 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -105.061169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.061169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.069159 (E_RNA) where: Base-Base interactions energy: -70.016 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.663 local terms energy: -34.390238 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -5.352 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -8.473 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -102.753313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.753313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.761962 (E_RNA) where: Base-Base interactions energy: -68.840 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.003 local terms energy: -33.919025 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.157 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -6.866 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -102.600084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.600084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.600084 (E_RNA) where: Base-Base interactions energy: -65.776 where: short stacking energy: -25.751 Base-Backbone interact. energy: -1.103 local terms energy: -35.720373 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -7.530 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -7.740 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -100.945275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.945275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.945275 (E_RNA) where: Base-Base interactions energy: -69.638 where: short stacking energy: -28.622 Base-Backbone interact. energy: -0.736 local terms energy: -30.572093 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -101.881841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.881841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.901977 (E_RNA) where: Base-Base interactions energy: -69.009 where: short stacking energy: -28.491 Base-Backbone interact. energy: -1.320 local terms energy: -31.573503 where: bonds (distance) C4'-P energy: -4.450 bonds (distance) P-C4' energy: -6.025 flat angles C4'-P-C4' energy: -5.182 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -95.252993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.252993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.410404 (E_RNA) where: Base-Base interactions energy: -60.065 where: short stacking energy: -21.974 Base-Backbone interact. energy: -1.340 local terms energy: -34.005773 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -96.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.619681 (E_RNA) where: Base-Base interactions energy: -65.806 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.052 local terms energy: -30.761695 where: bonds (distance) C4'-P energy: -4.872 bonds (distance) P-C4' energy: -4.589 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -92.716981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.716981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.917766 (E_RNA) where: Base-Base interactions energy: -63.975 where: short stacking energy: -26.421 Base-Backbone interact. energy: -0.004 local terms energy: -28.938980 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -87.514007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.514007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.599551 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -20.618 Base-Backbone interact. energy: -0.002 local terms energy: -31.700649 where: bonds (distance) C4'-P energy: -2.658 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -7.908 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -107.719530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.719530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785950 (E_RNA) where: Base-Base interactions energy: -70.819 where: short stacking energy: -28.960 Base-Backbone interact. energy: -0.000 local terms energy: -36.966971 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.552 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -106.560436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.560436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.560436 (E_RNA) where: Base-Base interactions energy: -69.444 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.089 local terms energy: -37.027632 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -104.885525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.885525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.994572 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -30.899 Base-Backbone interact. energy: -1.577 local terms energy: -31.047008 where: bonds (distance) C4'-P energy: -5.241 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -5.735 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -101.311397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.311397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.354214 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -25.869 Base-Backbone interact. energy: -0.717 local terms energy: -35.819611 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -101.579020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.579020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.611312 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -27.782 Base-Backbone interact. energy: -0.026 local terms energy: -34.224829 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -7.403 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -95.558608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.558608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.558608 (E_RNA) where: Base-Base interactions energy: -65.489 where: short stacking energy: -31.169 Base-Backbone interact. energy: -0.085 local terms energy: -29.984123 where: bonds (distance) C4'-P energy: -4.802 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -96.306319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.306319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.516843 (E_RNA) where: Base-Base interactions energy: -60.974 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.851 local terms energy: -34.691415 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -91.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.649208 (E_RNA) where: Base-Base interactions energy: -60.832 where: short stacking energy: -24.026 Base-Backbone interact. energy: -0.444 local terms energy: -30.372977 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -5.891 flat angles P-C4'-P energy: -2.678 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -97.241558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.241558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.281609 (E_RNA) where: Base-Base interactions energy: -63.254 where: short stacking energy: -24.782 Base-Backbone interact. energy: -0.608 local terms energy: -33.419957 where: bonds (distance) C4'-P energy: -3.478 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -89.374302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.374302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.374302 (E_RNA) where: Base-Base interactions energy: -55.856 where: short stacking energy: -18.417 Base-Backbone interact. energy: -1.531 local terms energy: -31.986841 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 0.900000 Total energy: -106.993294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.993294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.007219 (E_RNA) where: Base-Base interactions energy: -72.274 where: short stacking energy: -28.364 Base-Backbone interact. energy: -0.592 local terms energy: -34.141319 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.730 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -7.626 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -107.077188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.077188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.117894 (E_RNA) where: Base-Base interactions energy: -69.951 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.018 local terms energy: -37.148881 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -102.120325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.120325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.120325 (E_RNA) where: Base-Base interactions energy: -67.685 where: short stacking energy: -28.795 Base-Backbone interact. energy: -0.279 local terms energy: -34.156085 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -6.188 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -103.965151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.965151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.980352 (E_RNA) where: Base-Base interactions energy: -67.991 where: short stacking energy: -31.403 Base-Backbone interact. energy: -1.915 local terms energy: -34.074497 where: bonds (distance) C4'-P energy: -4.339 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -98.524942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.524942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.646775 (E_RNA) where: Base-Base interactions energy: -65.026 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.039 local terms energy: -33.582016 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -3.054 tors. eta vs tors. theta energy: -5.300 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -97.498386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.498386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.498386 (E_RNA) where: Base-Base interactions energy: -68.428 where: short stacking energy: -32.217 Base-Backbone interact. energy: 0.821 local terms energy: -29.890844 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: -0.000 (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: 58 Temperature: 1.200000 Total energy: -95.127391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244047 (E_RNA) where: Base-Base interactions energy: -60.168 where: short stacking energy: -21.743 Base-Backbone interact. energy: -0.063 local terms energy: -35.013276 where: bonds (distance) C4'-P energy: -6.053 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -94.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.299382 (E_RNA) where: Base-Base interactions energy: -57.032 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.384 local terms energy: -36.883046 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -3.829 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.217 (S_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: -93.692521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.692521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.779948 (E_RNA) where: Base-Base interactions energy: -62.270 where: short stacking energy: -21.731 Base-Backbone interact. energy: -0.047 local terms energy: -31.463220 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -90.568307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.568307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.708967 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.828 local terms energy: -29.364950 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -5.946 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -108.369616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.369616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.378878 (E_RNA) where: Base-Base interactions energy: -73.149 where: short stacking energy: -30.719 Base-Backbone interact. energy: -0.412 local terms energy: -34.818262 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -7.201 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -103.214538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.214538 (E_RNA) where: Base-Base interactions energy: -69.678 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.026 local terms energy: -33.510532 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.842 flat angles C4'-P-C4' energy: -5.978 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -6.170 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: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -104.704989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.704989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.722939 (E_RNA) where: Base-Base interactions energy: -69.736 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.110 local terms energy: -34.876631 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.476555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.476555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.613263 (E_RNA) where: Base-Base interactions energy: -69.805 where: short stacking energy: -27.337 Base-Backbone interact. energy: -0.003 local terms energy: -33.804622 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -98.453123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.453123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.453123 (E_RNA) where: Base-Base interactions energy: -64.702 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.106 local terms energy: -33.645407 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -99.205914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.205914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.270550 (E_RNA) where: Base-Base interactions energy: -69.021 where: short stacking energy: -26.938 Base-Backbone interact. energy: -0.742 local terms energy: -29.507885 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -4.182 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -92.769846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.769846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.853462 (E_RNA) where: Base-Base interactions energy: -60.460 where: short stacking energy: -23.942 Base-Backbone interact. energy: -0.027 local terms energy: -32.366150 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -2.634 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -99.596604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.596604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.596604 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -28.407 Base-Backbone interact. energy: -1.113 local terms energy: -32.483057 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -4.370 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -93.980992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.980992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.037980 (E_RNA) where: Base-Base interactions energy: -60.442 where: short stacking energy: -26.686 Base-Backbone interact. energy: -0.391 local terms energy: -33.205030 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -92.956618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.956618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.025831 (E_RNA) where: Base-Base interactions energy: -61.163 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.014 local terms energy: -31.848738 where: bonds (distance) C4'-P energy: -6.237 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -2.469 tors. eta vs tors. theta energy: -7.860 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -107.700639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.700639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.813140 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -31.179 Base-Backbone interact. energy: -0.399 local terms energy: -35.665258 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -104.128891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.128891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.165730 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.836 local terms energy: -34.232705 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -5.300 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -100.277858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.277858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.390898 (E_RNA) where: Base-Base interactions energy: -63.680 where: short stacking energy: -24.900 Base-Backbone interact. energy: -0.196 local terms energy: -36.514429 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -8.102 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -102.330374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.384908 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -29.170 Base-Backbone interact. energy: -1.343 local terms energy: -29.826001 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -4.329 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -9.016 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: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -100.626920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.626920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.631528 (E_RNA) where: Base-Base interactions energy: -69.578 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.004 local terms energy: -31.049796 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.358 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -99.800063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.800063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.800063 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -28.704 Base-Backbone interact. energy: 0.103 local terms energy: -33.414640 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -100.783712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.783712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.783712 (E_RNA) where: Base-Base interactions energy: -68.170 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.591 local terms energy: -32.022778 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -99.043932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.043932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066991 (E_RNA) where: Base-Base interactions energy: -62.342 where: short stacking energy: -27.086 Base-Backbone interact. energy: -1.399 local terms energy: -35.326209 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -6.512 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -8.744 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -87.500753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.500753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.648638 (E_RNA) where: Base-Base interactions energy: -61.324 where: short stacking energy: -29.757 Base-Backbone interact. energy: -0.533 local terms energy: -25.791462 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -5.225 flat angles C4'-P-C4' energy: -4.065 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -84.071176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.071176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.214318 (E_RNA) where: Base-Base interactions energy: -58.986 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.032 local terms energy: -25.196493 where: bonds (distance) C4'-P energy: -4.657 bonds (distance) P-C4' energy: -5.613 flat angles C4'-P-C4' energy: -2.858 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -105.265610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.265610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.265610 (E_RNA) where: Base-Base interactions energy: -66.710 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.502 local terms energy: -38.053429 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -106.769583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.769583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.801591 (E_RNA) where: Base-Base interactions energy: -71.719 where: short stacking energy: -31.386 Base-Backbone interact. energy: -1.200 local terms energy: -33.882819 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -6.433 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -105.870629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.870629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.882807 (E_RNA) where: Base-Base interactions energy: -67.761 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.010 local terms energy: -38.111772 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -8.845 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -100.774442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.774442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.774442 (E_RNA) where: Base-Base interactions energy: -69.924 where: short stacking energy: -29.063 Base-Backbone interact. energy: -0.040 local terms energy: -30.810584 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -7.105 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -99.609405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.609405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.659927 (E_RNA) where: Base-Base interactions energy: -65.193 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.032 local terms energy: -34.435449 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -8.001 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -7.345 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -97.856660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.856660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.894762 (E_RNA) where: Base-Base interactions energy: -65.176 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.024 local terms energy: -32.694431 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -5.570 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -100.075069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.075069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.110421 (E_RNA) where: Base-Base interactions energy: -67.400 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.011 local terms energy: -32.698737 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -8.027 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -5.585 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -94.975046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.975046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.166012 (E_RNA) where: Base-Base interactions energy: -68.248 where: short stacking energy: -24.472 Base-Backbone interact. energy: -0.011 local terms energy: -26.906935 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -5.598 flat angles P-C4'-P energy: -1.491 tors. eta vs tors. theta energy: -7.086 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -91.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.594237 (E_RNA) where: Base-Base interactions energy: -60.747 where: short stacking energy: -26.213 Base-Backbone interact. energy: -0.028 local terms energy: -30.819308 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -94.762142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.762142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.762142 (E_RNA) where: Base-Base interactions energy: -62.293 where: short stacking energy: -25.891 Base-Backbone interact. energy: -0.358 local terms energy: -32.111448 where: bonds (distance) C4'-P energy: -4.958 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -5.869 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 0.900000 Total energy: -106.903898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.903898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.937466 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -29.400 Base-Backbone interact. energy: -0.525 local terms energy: -35.533332 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -8.924 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -105.443513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.443513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.443513 (E_RNA) where: Base-Base interactions energy: -70.512 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.687 local terms energy: -34.244646 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.311 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -7.906 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -104.310182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.310182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335568 (E_RNA) where: Base-Base interactions energy: -70.614 where: short stacking energy: -29.210 Base-Backbone interact. energy: -0.264 local terms energy: -33.457473 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -102.005785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.005785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.005785 (E_RNA) where: Base-Base interactions energy: -68.739 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.742 local terms energy: -32.525089 where: bonds (distance) C4'-P energy: -6.051 bonds (distance) P-C4' energy: -6.025 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -5.466 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -104.103824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.103824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.262221 (E_RNA) where: Base-Base interactions energy: -70.275 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.093 local terms energy: -33.894882 where: bonds (distance) C4'-P energy: -5.716 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -97.332065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.332065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.449839 (E_RNA) where: Base-Base interactions energy: -64.786 where: short stacking energy: -23.774 Base-Backbone interact. energy: -0.194 local terms energy: -32.469757 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -5.363 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.153635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.178633 (E_RNA) where: Base-Base interactions energy: -59.732 where: short stacking energy: -26.344 Base-Backbone interact. energy: -0.547 local terms energy: -36.900547 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -7.431 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: 62 Temperature: 1.250000 Total energy: -96.029509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.029509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.128500 (E_RNA) where: Base-Base interactions energy: -67.082 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.000 local terms energy: -29.046239 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -5.191 flat angles P-C4'-P energy: -3.566 tors. eta vs tors. theta energy: -6.524 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -103.657751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.657751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.716673 (E_RNA) where: Base-Base interactions energy: -67.479 where: short stacking energy: -27.320 Base-Backbone interact. energy: -0.355 local terms energy: -35.882752 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.936 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -77.434174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.434174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.672120 (E_RNA) where: Base-Base interactions energy: -48.117 where: short stacking energy: -18.885 Base-Backbone interact. energy: 0.559 local terms energy: -30.114792 where: bonds (distance) C4'-P energy: -7.062 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -5.123 flat angles P-C4'-P energy: -3.986 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -108.713665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.713665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780957 (E_RNA) where: Base-Base interactions energy: -71.994 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.005 local terms energy: -36.782350 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.943 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -103.604208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.604208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.611253 (E_RNA) where: Base-Base interactions energy: -66.531 where: short stacking energy: -28.301 Base-Backbone interact. energy: -0.322 local terms energy: -36.758153 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -100.828875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.828875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.828875 (E_RNA) where: Base-Base interactions energy: -71.210 where: short stacking energy: -28.545 Base-Backbone interact. energy: -0.000 local terms energy: -29.618737 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -3.237 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -104.398886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.399131 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -27.013 Base-Backbone interact. energy: -0.501 local terms energy: -35.623928 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -7.468 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -101.074826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.074826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.092734 (E_RNA) where: Base-Base interactions energy: -69.808 where: short stacking energy: -28.808 Base-Backbone interact. energy: -0.001 local terms energy: -31.284098 where: bonds (distance) C4'-P energy: -4.416 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -97.970466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.970466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.995819 (E_RNA) where: Base-Base interactions energy: -66.118 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.002 local terms energy: -31.875107 where: bonds (distance) C4'-P energy: -5.308 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -6.360 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: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -100.356838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.356838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.373091 (E_RNA) where: Base-Base interactions energy: -70.606 where: short stacking energy: -26.999 Base-Backbone interact. energy: -0.362 local terms energy: -29.405205 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -4.889 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -1.576 tors. eta vs tors. theta energy: -6.830 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: 63 Temperature: 1.250000 Total energy: -95.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.949131 (E_RNA) where: Base-Base interactions energy: -62.417 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.007 local terms energy: -33.525666 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -0.979 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -95.854193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.854193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.903550 (E_RNA) where: Base-Base interactions energy: -60.720 where: short stacking energy: -25.477 Base-Backbone interact. energy: -0.685 local terms energy: -34.498764 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.308 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -6.385 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: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -101.794922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.794922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.794922 (E_RNA) where: Base-Base interactions energy: -67.707 where: short stacking energy: -27.830 Base-Backbone interact. energy: -0.025 local terms energy: -34.063192 where: bonds (distance) C4'-P energy: -3.222 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -110.547663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.547663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.547663 (E_RNA) where: Base-Base interactions energy: -75.861 where: short stacking energy: -30.728 Base-Backbone interact. energy: -0.938 local terms energy: -33.748426 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.994 flat angles P-C4'-P energy: -1.518 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -102.827000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.827000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.845732 (E_RNA) where: Base-Base interactions energy: -67.243 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.004 local terms energy: -35.598202 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -105.027131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.027131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.027131 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.508 local terms energy: -36.159612 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -100.287100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.287100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.287100 (E_RNA) where: Base-Base interactions energy: -69.179 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.030 local terms energy: -31.078456 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -4.691 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -6.240 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: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -104.192102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.192102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.265308 (E_RNA) where: Base-Base interactions energy: -65.217 where: short stacking energy: -28.659 Base-Backbone interact. energy: -0.000 local terms energy: -39.047844 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -8.605 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -103.026950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.026950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.059915 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -29.232 Base-Backbone interact. energy: -0.105 local terms energy: -35.052654 where: bonds (distance) C4'-P energy: -5.432 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -6.149 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -99.497355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.497355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.671628 (E_RNA) where: Base-Base interactions energy: -64.895 where: short stacking energy: -26.835 Base-Backbone interact. energy: -0.340 local terms energy: -34.435959 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -93.501696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.501696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.501696 (E_RNA) where: Base-Base interactions energy: -62.973 where: short stacking energy: -20.117 Base-Backbone interact. energy: -0.521 local terms energy: -30.007513 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -1.391 tors. eta vs tors. theta energy: -5.814 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -89.557029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.557029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.716103 (E_RNA) where: Base-Base interactions energy: -61.424 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.042 local terms energy: -28.249636 where: bonds (distance) C4'-P energy: -6.765 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -4.934 flat angles P-C4'-P energy: -2.386 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -87.972497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.972497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.331892 (E_RNA) where: Base-Base interactions energy: -54.568 where: short stacking energy: -24.822 Base-Backbone interact. energy: -0.075 local terms energy: -33.689111 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.546 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -105.041147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.084832 (E_RNA) where: Base-Base interactions energy: -66.266 where: short stacking energy: -25.191 Base-Backbone interact. energy: -0.673 local terms energy: -38.145373 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -5.895 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -102.259037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.259037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.282946 (E_RNA) where: Base-Base interactions energy: -67.319 where: short stacking energy: -27.709 Base-Backbone interact. energy: -0.003 local terms energy: -34.960560 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -104.084996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.084996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.088969 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -28.735 Base-Backbone interact. energy: -0.835 local terms energy: -34.604957 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -107.306830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.306830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.312080 (E_RNA) where: Base-Base interactions energy: -73.607 where: short stacking energy: -29.600 Base-Backbone interact. energy: -1.198 local terms energy: -32.507472 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.739 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -7.295 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -103.472979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.472979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.484613 (E_RNA) where: Base-Base interactions energy: -67.353 where: short stacking energy: -28.526 Base-Backbone interact. energy: -0.766 local terms energy: -35.366160 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -7.172 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -91.825074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.825074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.825930 (E_RNA) where: Base-Base interactions energy: -60.395 where: short stacking energy: -22.170 Base-Backbone interact. energy: -1.021 local terms energy: -30.410491 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.233 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -3.550 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -97.561527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.561527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606819 (E_RNA) where: Base-Base interactions energy: -64.854 where: short stacking energy: -24.835 Base-Backbone interact. energy: -0.612 local terms energy: -32.140832 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -6.619 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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -95.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.729597 (E_RNA) where: Base-Base interactions energy: -64.180 where: short stacking energy: -23.995 Base-Backbone interact. energy: -1.315 local terms energy: -30.234726 where: bonds (distance) C4'-P energy: -3.862 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -5.803 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -98.291529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.291529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.405256 (E_RNA) where: Base-Base interactions energy: -66.944 where: short stacking energy: -29.182 Base-Backbone interact. energy: -0.166 local terms energy: -31.294638 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -5.544 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -5.250 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -96.187449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.187449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245022 (E_RNA) where: Base-Base interactions energy: -61.762 where: short stacking energy: -23.482 Base-Backbone interact. energy: -0.583 local terms energy: -33.900632 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -6.194 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: 66 Temperature: 0.900000 Total energy: -107.554175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746169 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.001 local terms energy: -38.845646 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -104.342637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.342637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469262 (E_RNA) where: Base-Base interactions energy: -67.406 where: short stacking energy: -26.191 Base-Backbone interact. energy: -1.640 local terms energy: -35.422868 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -102.838738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.838738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.838738 (E_RNA) where: Base-Base interactions energy: -72.031 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.460 local terms energy: -30.347878 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -4.679 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -7.459 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -102.001432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.001432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.001432 (E_RNA) where: Base-Base interactions energy: -68.268 where: short stacking energy: -27.379 Base-Backbone interact. energy: -1.437 local terms energy: -32.296327 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -5.690 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -6.207 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -104.480516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.481049 (E_RNA) where: Base-Base interactions energy: -66.029 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.723 local terms energy: -37.729219 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -102.035563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.035563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.035563 (E_RNA) where: Base-Base interactions energy: -66.756 where: short stacking energy: -27.503 Base-Backbone interact. energy: -0.059 local terms energy: -35.220270 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -5.950 flat angles P-C4'-P energy: -5.249 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: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -97.833550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.833550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.833550 (E_RNA) where: Base-Base interactions energy: -62.136 where: short stacking energy: -22.710 Base-Backbone interact. energy: -0.703 local terms energy: -34.993810 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.532 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -4.228 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: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -97.300528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.300528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.347706 (E_RNA) where: Base-Base interactions energy: -68.222 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.001 local terms energy: -29.124810 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -4.528 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -95.311471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.311471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.322929 (E_RNA) where: Base-Base interactions energy: -67.345 where: short stacking energy: -26.279 Base-Backbone interact. energy: -0.299 local terms energy: -27.679212 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: 0.806 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -85.445846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.445846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.467826 (E_RNA) where: Base-Base interactions energy: -57.079 where: short stacking energy: -24.811 Base-Backbone interact. energy: -0.010 local terms energy: -28.379201 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -4.933 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: 0.129 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -107.578626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.578626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578626 (E_RNA) where: Base-Base interactions energy: -72.977 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.001 local terms energy: -34.600671 where: bonds (distance) C4'-P energy: -8.523 bonds (distance) P-C4' energy: -7.202 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: -0.000 (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: 67 Temperature: 0.950000 Total energy: -107.527759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.528155 (E_RNA) where: Base-Base interactions energy: -72.111 where: short stacking energy: -30.963 Base-Backbone interact. energy: -1.591 local terms energy: -33.826153 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -5.870 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.000000 Total energy: -104.775394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.775394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.775394 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.488 local terms energy: -36.549821 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -7.826 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -7.885 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -104.693188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693188 (E_RNA) where: Base-Base interactions energy: -69.424 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.000 local terms energy: -35.269418 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -5.160 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -101.166617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.166617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.244067 (E_RNA) where: Base-Base interactions energy: -66.894 where: short stacking energy: -27.803 Base-Backbone interact. energy: -1.057 local terms energy: -33.293382 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -5.054 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -101.647528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.647528 (E_RNA) where: Base-Base interactions energy: -63.905 where: short stacking energy: -22.445 Base-Backbone interact. energy: -1.248 local terms energy: -36.494787 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -5.045 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -103.309490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.309490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.357783 (E_RNA) where: Base-Base interactions energy: -64.187 where: short stacking energy: -23.864 Base-Backbone interact. energy: -2.017 local terms energy: -37.153034 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -5.655 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -97.073008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.073008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.080915 (E_RNA) where: Base-Base interactions energy: -63.959 where: short stacking energy: -24.010 Base-Backbone interact. energy: -0.012 local terms energy: -33.110730 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.575 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -6.738 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -90.663608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.663608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.665553 (E_RNA) where: Base-Base interactions energy: -62.025 where: short stacking energy: -26.942 Base-Backbone interact. energy: -0.046 local terms energy: -28.594248 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -2.405 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: 67 Temperature: 1.350000 Total energy: -84.106913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.106913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.124932 (E_RNA) where: Base-Base interactions energy: -52.539 where: short stacking energy: -24.733 Base-Backbone interact. energy: -0.536 local terms energy: -31.049866 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -6.385 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -108.430971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.430971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.430971 (E_RNA) where: Base-Base interactions energy: -73.000 where: short stacking energy: -30.109 Base-Backbone interact. energy: -0.498 local terms energy: -34.932639 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: -0.000 (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: 68 Temperature: 0.950000 Total energy: -107.640270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.640270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.696002 (E_RNA) where: Base-Base interactions energy: -73.765 where: short stacking energy: -32.368 Base-Backbone interact. energy: -0.517 local terms energy: -33.414001 where: bonds (distance) C4'-P energy: -7.575 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -104.944810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.944810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954155 (E_RNA) where: Base-Base interactions energy: -71.647 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.086 local terms energy: -33.220246 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -103.871781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.871781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.871931 (E_RNA) where: Base-Base interactions energy: -67.365 where: short stacking energy: -25.138 Base-Backbone interact. energy: -0.767 local terms energy: -35.739270 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.598 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -101.853400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.853400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.861964 (E_RNA) where: Base-Base interactions energy: -64.335 where: short stacking energy: -25.718 Base-Backbone interact. energy: -0.386 local terms energy: -37.141675 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -7.462 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: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -100.247100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.247100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.299857 (E_RNA) where: Base-Base interactions energy: -69.517 where: short stacking energy: -26.615 Base-Backbone interact. energy: -1.723 local terms energy: -29.059546 where: bonds (distance) C4'-P energy: -5.050 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -96.772785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.772785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.803412 (E_RNA) where: Base-Base interactions energy: -61.386 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.000 local terms energy: -35.417388 where: bonds (distance) C4'-P energy: -6.407 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -97.597966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.597966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.599001 (E_RNA) where: Base-Base interactions energy: -64.913 where: short stacking energy: -27.534 Base-Backbone interact. energy: -0.043 local terms energy: -32.643161 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -2.136 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -95.043695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.043695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.043695 (E_RNA) where: Base-Base interactions energy: -63.105 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.585 local terms energy: -31.354286 where: bonds (distance) C4'-P energy: -3.929 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -93.717613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.717613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.717613 (E_RNA) where: Base-Base interactions energy: -62.429 where: short stacking energy: -24.290 Base-Backbone interact. energy: -0.282 local terms energy: -31.006172 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -5.529 flat angles C4'-P-C4' energy: -4.687 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -8.022 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -108.566015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.566015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.709549 (E_RNA) where: Base-Base interactions energy: -69.983 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.057 local terms energy: -38.669469 where: bonds (distance) C4'-P energy: -7.310 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -104.860232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.860232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.866954 (E_RNA) where: Base-Base interactions energy: -68.674 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.683 local terms energy: -35.510101 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -104.405455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.405455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.411119 (E_RNA) where: Base-Base interactions energy: -69.067 where: short stacking energy: -29.767 Base-Backbone interact. energy: 0.616 local terms energy: -35.960086 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -104.092223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.092223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.234539 (E_RNA) where: Base-Base interactions energy: -72.096 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.988 local terms energy: -31.149730 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -3.440 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -7.856 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -107.011683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.011683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.011683 (E_RNA) where: Base-Base interactions energy: -73.395 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.147 local terms energy: -33.470323 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -5.183 flat angles C4'-P-C4' energy: -6.971 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -8.242 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -97.006480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.006480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.028613 (E_RNA) where: Base-Base interactions energy: -63.801 where: short stacking energy: -25.949 Base-Backbone interact. energy: -1.737 local terms energy: -31.489897 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -96.396581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.418899 (E_RNA) where: Base-Base interactions energy: -66.766 where: short stacking energy: -25.552 Base-Backbone interact. energy: -0.536 local terms energy: -29.116873 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.857 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -4.356 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -94.892407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.892407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.892407 (E_RNA) where: Base-Base interactions energy: -64.863 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.019 local terms energy: -30.010953 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -6.649 flat angles P-C4'-P energy: -3.250 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -93.945299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.945299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.101824 (E_RNA) where: Base-Base interactions energy: -61.082 where: short stacking energy: -19.815 Base-Backbone interact. energy: -0.120 local terms energy: -32.899263 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -1.936 tors. eta vs tors. theta energy: -7.200 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -94.785786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.785786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.840680 (E_RNA) where: Base-Base interactions energy: -57.250 where: short stacking energy: -19.674 Base-Backbone interact. energy: -0.347 local terms energy: -37.244011 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -8.488 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -6.944 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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -108.716001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.716001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.732472 (E_RNA) where: Base-Base interactions energy: -68.732 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.920 local terms energy: -39.080378 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -109.996441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.996441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.097666 (E_RNA) where: Base-Base interactions energy: -74.002 where: short stacking energy: -31.631 Base-Backbone interact. energy: -1.947 local terms energy: -34.148134 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -102.863204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.863204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.876484 (E_RNA) where: Base-Base interactions energy: -70.954 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.365 local terms energy: -31.557570 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -1.859 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -102.530347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.530347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.530347 (E_RNA) where: Base-Base interactions energy: -67.152 where: short stacking energy: -29.774 Base-Backbone interact. energy: -0.004 local terms energy: -35.375116 where: bonds (distance) C4'-P energy: -5.502 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -101.342526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.342526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.564104 (E_RNA) where: Base-Base interactions energy: -67.064 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.249 local terms energy: -34.250608 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -1.967 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.222 (S_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: 70 Temperature: 1.150000 Total energy: -101.157178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.157178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.157178 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.291 local terms energy: -32.085490 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -5.863 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.200000 Total energy: -99.199710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.199710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.223434 (E_RNA) where: Base-Base interactions energy: -63.089 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.013 local terms energy: -36.122147 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -90.906247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.906247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.192148 (E_RNA) where: Base-Base interactions energy: -58.107 where: short stacking energy: -22.702 Base-Backbone interact. energy: -0.121 local terms energy: -32.963742 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.286 (S_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: 70 Temperature: 1.300000 Total energy: -92.527018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.527018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.717582 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -26.570 Base-Backbone interact. energy: -0.008 local terms energy: -29.013322 where: bonds (distance) C4'-P energy: -5.717 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.827 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -4.196 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -95.195113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.195113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.489300 (E_RNA) where: Base-Base interactions energy: -61.753 where: short stacking energy: -24.423 Base-Backbone interact. energy: -0.001 local terms energy: -33.735512 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -6.075 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.294 (S_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: 71 Temperature: 0.900000 Total energy: -105.434378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.434378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.467607 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.222 local terms energy: -33.808428 where: bonds (distance) C4'-P energy: -6.392 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -7.118 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: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -107.207343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.207343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.207343 (E_RNA) where: Base-Base interactions energy: -70.098 where: short stacking energy: -29.145 Base-Backbone interact. energy: -0.001 local terms energy: -37.108068 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.280 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: -0.000 (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: 71 Temperature: 1.000000 Total energy: -106.403118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.403118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.410755 (E_RNA) where: Base-Base interactions energy: -69.314 where: short stacking energy: -27.709 Base-Backbone interact. energy: -1.744 local terms energy: -35.351956 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -4.379 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -7.747 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -106.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.358482 (E_RNA) where: Base-Base interactions energy: -70.719 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.954 local terms energy: -34.685869 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -7.778 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -100.083793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.083793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.144920 (E_RNA) where: Base-Base interactions energy: -65.417 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.000 local terms energy: -34.727803 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -7.863 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -7.814 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -98.821188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.821188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.923518 (E_RNA) where: Base-Base interactions energy: -64.214 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.076 local terms energy: -34.633184 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -5.747 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -96.238587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.238587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.238587 (E_RNA) where: Base-Base interactions energy: -66.654 where: short stacking energy: -27.626 Base-Backbone interact. energy: -1.872 local terms energy: -27.712208 where: bonds (distance) C4'-P energy: -4.442 bonds (distance) P-C4' energy: -5.690 flat angles C4'-P-C4' energy: -5.592 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -90.875714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.875714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.986893 (E_RNA) where: Base-Base interactions energy: -63.655 where: short stacking energy: -26.815 Base-Backbone interact. energy: -0.002 local terms energy: -27.329853 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -5.152 flat angles C4'-P-C4' energy: -5.929 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -92.355182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.355182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.537923 (E_RNA) where: Base-Base interactions energy: -66.796 where: short stacking energy: -21.723 Base-Backbone interact. energy: -0.309 local terms energy: -25.433227 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -6.785 flat angles C4'-P-C4' energy: -5.285 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -3.102 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -88.257971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.257971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.509794 (E_RNA) where: Base-Base interactions energy: -59.545 where: short stacking energy: -20.901 Base-Backbone interact. energy: -0.872 local terms energy: -28.092786 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -3.362 flat angles P-C4'-P energy: -4.738 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -110.333150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.333150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333150 (E_RNA) where: Base-Base interactions energy: -71.357 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.830 local terms energy: -38.146271 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -5.897 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -108.959168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.959168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.989566 (E_RNA) where: Base-Base interactions energy: -73.928 where: short stacking energy: -31.367 Base-Backbone interact. energy: 0.019 local terms energy: -35.081160 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -5.842 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -107.297915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.297915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.298484 (E_RNA) where: Base-Base interactions energy: -70.874 where: short stacking energy: -29.373 Base-Backbone interact. energy: -2.037 local terms energy: -34.386910 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -4.423 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -9.193 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -100.925161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.925161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.971195 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.300 local terms energy: -35.678827 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -102.972128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.102142 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -23.574 Base-Backbone interact. energy: -1.346 local terms energy: -35.665148 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -100.491999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.491999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.532997 (E_RNA) where: Base-Base interactions energy: -65.132 where: short stacking energy: -23.303 Base-Backbone interact. energy: -0.181 local terms energy: -35.220548 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -5.945 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -6.379 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -93.741791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.741791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.747271 (E_RNA) where: Base-Base interactions energy: -60.229 where: short stacking energy: -22.590 Base-Backbone interact. energy: -0.151 local terms energy: -33.367892 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -2.356 tors. eta vs tors. theta energy: -5.292 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: 72 Temperature: 1.250000 Total energy: -90.133416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.133416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.198364 (E_RNA) where: Base-Base interactions energy: -63.298 where: short stacking energy: -25.605 Base-Backbone interact. energy: -0.001 local terms energy: -26.899541 where: bonds (distance) C4'-P energy: -7.008 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -2.013 flat angles P-C4'-P energy: -2.685 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -84.597198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.597198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.228121 (E_RNA) where: Base-Base interactions energy: -55.684 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.001 local terms energy: -31.542976 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -6.079 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 2.631 (S_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: 72 Temperature: 1.350000 Total energy: -91.940499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.940499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.940499 (E_RNA) where: Base-Base interactions energy: -64.157 where: short stacking energy: -22.921 Base-Backbone interact. energy: -0.094 local terms energy: -27.689378 where: bonds (distance) C4'-P energy: -6.135 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -5.985 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -107.747935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.747935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.747935 (E_RNA) where: Base-Base interactions energy: -73.544 where: short stacking energy: -30.396 Base-Backbone interact. energy: -0.630 local terms energy: -33.573622 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -5.793 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -107.936082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.936082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.123978 (E_RNA) where: Base-Base interactions energy: -71.674 where: short stacking energy: -26.849 Base-Backbone interact. energy: -0.529 local terms energy: -35.921264 where: bonds (distance) C4'-P energy: -6.194 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -106.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.202628 (E_RNA) where: Base-Base interactions energy: -71.184 where: short stacking energy: -26.573 Base-Backbone interact. energy: -0.560 local terms energy: -34.458623 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -7.238 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 1.050000 Total energy: -106.618542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618542 (E_RNA) where: Base-Base interactions energy: -70.104 where: short stacking energy: -31.092 Base-Backbone interact. energy: -1.163 local terms energy: -35.351559 where: bonds (distance) C4'-P energy: -7.600 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -6.366 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 1.100000 Total energy: -107.142163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.142163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.197770 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -30.456 Base-Backbone interact. energy: -1.607 local terms energy: -35.653423 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.599 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -6.859 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -103.652166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.652166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.690568 (E_RNA) where: Base-Base interactions energy: -67.437 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.791 local terms energy: -35.462454 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -3.986 tors. eta vs tors. theta energy: -7.915 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: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -98.978419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.978419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.135868 (E_RNA) where: Base-Base interactions energy: -64.226 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.039 local terms energy: -34.870787 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -94.428262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.476663 (E_RNA) where: Base-Base interactions energy: -67.547 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.141 local terms energy: -26.789100 where: bonds (distance) C4'-P energy: -5.778 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -6.302 flat angles P-C4'-P energy: -0.913 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -82.625784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.625784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.350650 (E_RNA) where: Base-Base interactions energy: -49.853 where: short stacking energy: -23.264 Base-Backbone interact. energy: -0.740 local terms energy: -33.757810 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -6.004 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 1.725 (S_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: 73 Temperature: 1.350000 Total energy: -92.033655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.033655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.034664 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -21.128 Base-Backbone interact. energy: -0.784 local terms energy: -28.205575 where: bonds (distance) C4'-P energy: -0.649 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -4.495 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: 74 Temperature: 0.900000 Total energy: -109.669355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.669355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.687493 (E_RNA) where: Base-Base interactions energy: -75.024 where: short stacking energy: -31.429 Base-Backbone interact. energy: -0.024 local terms energy: -34.639505 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -6.992 flat angles P-C4'-P energy: -2.787 tors. eta vs tors. theta energy: -7.872 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -110.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.626907 (E_RNA) where: Base-Base interactions energy: -72.826 where: short stacking energy: -28.184 Base-Backbone interact. energy: -0.361 local terms energy: -37.439620 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -104.252069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.252069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.334110 (E_RNA) where: Base-Base interactions energy: -69.341 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.015 local terms energy: -34.978733 where: bonds (distance) C4'-P energy: -5.246 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -103.920116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.920116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.023540 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -24.886 Base-Backbone interact. energy: -0.653 local terms energy: -37.428677 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -5.645 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -100.786274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.786274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.851290 (E_RNA) where: Base-Base interactions energy: -66.845 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.358 local terms energy: -33.647739 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -98.561394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.561394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.636483 (E_RNA) where: Base-Base interactions energy: -63.832 where: short stacking energy: -26.224 Base-Backbone interact. energy: -1.039 local terms energy: -33.765475 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -7.395 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -97.191635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.234456 (E_RNA) where: Base-Base interactions energy: -61.193 where: short stacking energy: -23.298 Base-Backbone interact. energy: -0.021 local terms energy: -36.020472 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.404 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -5.815 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -99.785418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.785418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.810979 (E_RNA) where: Base-Base interactions energy: -66.004 where: short stacking energy: -29.365 Base-Backbone interact. energy: -0.776 local terms energy: -33.031332 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -3.022 tors. eta vs tors. theta energy: -7.583 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -90.655261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.655261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.801839 (E_RNA) where: Base-Base interactions energy: -62.513 where: short stacking energy: -25.680 Base-Backbone interact. energy: -0.120 local terms energy: -28.169549 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -3.180 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -5.859 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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -78.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.828953 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -20.483 Base-Backbone interact. energy: -0.486 local terms energy: -25.378552 where: bonds (distance) C4'-P energy: -5.564 bonds (distance) P-C4' energy: -4.137 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.847 (S_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: 75 Temperature: 0.900000 Total energy: -111.032285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.032285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.032285 (E_RNA) where: Base-Base interactions energy: -73.010 where: short stacking energy: -29.137 Base-Backbone interact. energy: -1.724 local terms energy: -36.298150 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -107.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.620513 (E_RNA) where: Base-Base interactions energy: -68.626 where: short stacking energy: -27.454 Base-Backbone interact. energy: -0.201 local terms energy: -38.793841 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -106.481750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.481750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.481750 (E_RNA) where: Base-Base interactions energy: -72.136 where: short stacking energy: -30.348 Base-Backbone interact. energy: -1.365 local terms energy: -32.980681 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.087 flat angles C4'-P-C4' energy: -4.021 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -106.330112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.330112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.391257 (E_RNA) where: Base-Base interactions energy: -71.014 where: short stacking energy: -33.970 Base-Backbone interact. energy: -0.008 local terms energy: -35.368435 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -104.543312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.543312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.543406 (E_RNA) where: Base-Base interactions energy: -67.636 where: short stacking energy: -28.293 Base-Backbone interact. energy: -1.675 local terms energy: -35.232919 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.603 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -9.614 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -101.711562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.711562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.711562 (E_RNA) where: Base-Base interactions energy: -69.437 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.247 local terms energy: -32.027537 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.743 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -100.330566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.330566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.330566 (E_RNA) where: Base-Base interactions energy: -64.377 where: short stacking energy: -28.931 Base-Backbone interact. energy: -0.359 local terms energy: -35.595000 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.659 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -98.934892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.934892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934892 (E_RNA) where: Base-Base interactions energy: -68.567 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.214 local terms energy: -30.154617 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -6.091 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.300000 Total energy: -96.116484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.116484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191209 (E_RNA) where: Base-Base interactions energy: -63.226 where: short stacking energy: -22.991 Base-Backbone interact. energy: -1.368 local terms energy: -31.597401 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -2.813 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -8.321 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -81.308044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.308044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.381410 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -18.708 Base-Backbone interact. energy: -0.117 local terms energy: -30.180131 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -2.843 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -109.413651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.413651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.413651 (E_RNA) where: Base-Base interactions energy: -69.338 where: short stacking energy: -30.537 Base-Backbone interact. energy: -1.056 local terms energy: -39.019860 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -102.921965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.921965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921965 (E_RNA) where: Base-Base interactions energy: -67.210 where: short stacking energy: -25.059 Base-Backbone interact. energy: 0.664 local terms energy: -36.375161 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -99.134380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.134380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.134380 (E_RNA) where: Base-Base interactions energy: -65.083 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.003 local terms energy: -34.048038 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -104.559959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.559959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.564302 (E_RNA) where: Base-Base interactions energy: -69.892 where: short stacking energy: -27.991 Base-Backbone interact. energy: -1.179 local terms energy: -33.493291 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -1.609 tors. eta vs tors. theta energy: -7.269 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: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -101.026923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.026923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.067003 (E_RNA) where: Base-Base interactions energy: -65.176 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.772 local terms energy: -35.119882 where: bonds (distance) C4'-P energy: -4.967 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.564 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -100.791602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.791602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.098115 (E_RNA) where: Base-Base interactions energy: -63.652 where: short stacking energy: -25.556 Base-Backbone interact. energy: -0.766 local terms energy: -36.680777 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -96.225433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.225433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.237392 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -24.701 Base-Backbone interact. energy: -0.000 local terms energy: -33.335836 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.234 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -6.125 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -97.354739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.354739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.466465 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -25.389 Base-Backbone interact. energy: -0.051 local terms energy: -33.803060 where: bonds (distance) C4'-P energy: -4.934 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -8.641 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -74.022215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.022215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.044896 (E_RNA) where: Base-Base interactions energy: -48.816 where: short stacking energy: -14.419 Base-Backbone interact. energy: -0.202 local terms energy: -25.026708 where: bonds (distance) C4'-P energy: -4.056 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -89.031251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.031251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.087333 (E_RNA) where: Base-Base interactions energy: -55.919 where: short stacking energy: -23.154 Base-Backbone interact. energy: -0.003 local terms energy: -33.165854 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -0.515 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -107.831126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.831126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.924156 (E_RNA) where: Base-Base interactions energy: -74.721 where: short stacking energy: -30.739 Base-Backbone interact. energy: -0.067 local terms energy: -33.135806 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -7.378 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: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -109.579881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.579881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.583741 (E_RNA) where: Base-Base interactions energy: -70.748 where: short stacking energy: -31.082 Base-Backbone interact. energy: -2.411 local terms energy: -36.424550 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -6.981 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: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -106.823328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.823328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.876216 (E_RNA) where: Base-Base interactions energy: -68.520 where: short stacking energy: -27.869 Base-Backbone interact. energy: -1.133 local terms energy: -37.223127 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -5.701 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -104.829502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.829502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.860569 (E_RNA) where: Base-Base interactions energy: -73.158 where: short stacking energy: -29.147 Base-Backbone interact. energy: -0.868 local terms energy: -30.834311 where: bonds (distance) C4'-P energy: -4.760 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.230 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -7.609 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -103.563106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.563106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.594813 (E_RNA) where: Base-Base interactions energy: -69.015 where: short stacking energy: -25.990 Base-Backbone interact. energy: -1.629 local terms energy: -32.950171 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -5.335 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -105.955090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.955090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.006008 (E_RNA) where: Base-Base interactions energy: -70.386 where: short stacking energy: -29.872 Base-Backbone interact. energy: -0.779 local terms energy: -34.840592 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -5.790 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -94.404766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.404766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.603304 (E_RNA) where: Base-Base interactions energy: -58.478 where: short stacking energy: -19.626 Base-Backbone interact. energy: -0.020 local terms energy: -36.106105 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -5.825 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -5.940 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -91.899912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.899912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.106353 (E_RNA) where: Base-Base interactions energy: -65.790 where: short stacking energy: -27.378 Base-Backbone interact. energy: -1.441 local terms energy: -24.874680 where: bonds (distance) C4'-P energy: -1.424 bonds (distance) P-C4' energy: -4.757 flat angles C4'-P-C4' energy: -6.495 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -7.652 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -86.571225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.571225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.651251 (E_RNA) where: Base-Base interactions energy: -63.206 where: short stacking energy: -23.393 Base-Backbone interact. energy: -0.383 local terms energy: -23.062092 where: bonds (distance) C4'-P energy: -2.110 bonds (distance) P-C4' energy: -5.090 flat angles C4'-P-C4' energy: -4.851 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -91.454340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.454340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.625566 (E_RNA) where: Base-Base interactions energy: -54.023 where: short stacking energy: -25.175 Base-Backbone interact. energy: -0.672 local terms energy: -36.930872 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -5.772 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -8.183 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -107.273824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.273824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.318202 (E_RNA) where: Base-Base interactions energy: -73.787 where: short stacking energy: -30.173 Base-Backbone interact. energy: -0.412 local terms energy: -33.118572 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.514 flat angles C4'-P-C4' energy: -5.160 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -6.768 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -105.379450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.379450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.379450 (E_RNA) where: Base-Base interactions energy: -67.131 where: short stacking energy: -29.227 Base-Backbone interact. energy: -1.117 local terms energy: -37.131481 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -106.300624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.300624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.300624 (E_RNA) where: Base-Base interactions energy: -67.648 where: short stacking energy: -25.472 Base-Backbone interact. energy: -1.285 local terms energy: -37.367568 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -101.880727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.880727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.955282 (E_RNA) where: Base-Base interactions energy: -63.328 where: short stacking energy: -28.791 Base-Backbone interact. energy: -1.820 local terms energy: -36.807410 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -105.010001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.010001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.030194 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -25.681 Base-Backbone interact. energy: -0.800 local terms energy: -38.287978 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -7.518 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -93.121898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.121898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.121898 (E_RNA) where: Base-Base interactions energy: -61.767 where: short stacking energy: -23.076 Base-Backbone interact. energy: -0.038 local terms energy: -31.317202 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -4.092 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: -0.000 (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: 78 Temperature: 1.200000 Total energy: -97.627563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.627563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.680055 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -26.435 Base-Backbone interact. energy: -0.775 local terms energy: -33.501762 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -96.894403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.894403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.931983 (E_RNA) where: Base-Base interactions energy: -68.319 where: short stacking energy: -29.618 Base-Backbone interact. energy: -1.680 local terms energy: -26.933199 where: bonds (distance) C4'-P energy: -3.920 bonds (distance) P-C4' energy: -5.396 flat angles C4'-P-C4' energy: -5.981 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -93.408271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.408271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.408271 (E_RNA) where: Base-Base interactions energy: -64.498 where: short stacking energy: -26.577 Base-Backbone interact. energy: -0.006 local terms energy: -28.903987 where: bonds (distance) C4'-P energy: -5.250 bonds (distance) P-C4' energy: -5.275 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -7.207 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -89.135580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.224144 (E_RNA) where: Base-Base interactions energy: -58.989 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.015 local terms energy: -30.219708 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -0.579 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -108.507766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.507766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.569702 (E_RNA) where: Base-Base interactions energy: -70.116 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.572 local terms energy: -37.881712 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -105.473202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.473202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.560817 (E_RNA) where: Base-Base interactions energy: -66.742 where: short stacking energy: -27.788 Base-Backbone interact. energy: -0.421 local terms energy: -38.397480 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -103.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.791612 (E_RNA) where: Base-Base interactions energy: -70.565 where: short stacking energy: -27.519 Base-Backbone interact. energy: -0.068 local terms energy: -33.158823 where: bonds (distance) C4'-P energy: -5.763 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -104.799059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.799059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.799059 (E_RNA) where: Base-Base interactions energy: -68.788 where: short stacking energy: -26.976 Base-Backbone interact. energy: -1.186 local terms energy: -34.825168 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -6.464 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -103.648384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.648384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.648384 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -29.898 Base-Backbone interact. energy: -0.261 local terms energy: -34.068315 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -6.185 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -9.080 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -102.345390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.414919 (E_RNA) where: Base-Base interactions energy: -67.968 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.530 local terms energy: -33.917022 where: bonds (distance) C4'-P energy: -4.268 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.599 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -99.745839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.856538 (E_RNA) where: Base-Base interactions energy: -65.149 where: short stacking energy: -30.808 Base-Backbone interact. energy: -0.001 local terms energy: -34.706437 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -95.578705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.578705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.588775 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -20.320 Base-Backbone interact. energy: -0.195 local terms energy: -32.016887 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -6.172 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -6.027 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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -86.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.993898 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -19.842 Base-Backbone interact. energy: -0.438 local terms energy: -27.208522 where: bonds (distance) C4'-P energy: -5.345 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -2.759 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -4.945 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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -95.814397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.814397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.840649 (E_RNA) where: Base-Base interactions energy: -63.924 where: short stacking energy: -26.574 Base-Backbone interact. energy: -0.366 local terms energy: -31.549699 where: bonds (distance) C4'-P energy: -4.495 bonds (distance) P-C4' energy: -7.029 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -109.575612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.575612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.575612 (E_RNA) where: Base-Base interactions energy: -70.513 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.001 local terms energy: -39.061876 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: -0.000 (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: 80 Temperature: 0.950000 Total energy: -109.872104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.872104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.948443 (E_RNA) where: Base-Base interactions energy: -73.169 where: short stacking energy: -32.087 Base-Backbone interact. energy: -1.595 local terms energy: -35.184863 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.645 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -105.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.227603 (E_RNA) where: Base-Base interactions energy: -73.675 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.500 local terms energy: -31.052586 where: bonds (distance) C4'-P energy: -2.086 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -7.206 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -100.985561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.985561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.001161 (E_RNA) where: Base-Base interactions energy: -65.274 where: short stacking energy: -26.901 Base-Backbone interact. energy: -0.045 local terms energy: -35.682456 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -7.119 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -102.182926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.182926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.222631 (E_RNA) where: Base-Base interactions energy: -69.897 where: short stacking energy: -32.498 Base-Backbone interact. energy: -0.000 local terms energy: -32.325587 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -3.365 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -102.811803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.811803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.815366 (E_RNA) where: Base-Base interactions energy: -65.532 where: short stacking energy: -26.409 Base-Backbone interact. energy: -1.402 local terms energy: -35.881605 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -6.339 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -7.208 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -100.686410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.686410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.694967 (E_RNA) where: Base-Base interactions energy: -67.623 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.215 local terms energy: -32.857330 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -5.831 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: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -90.864598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.864598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.864598 (E_RNA) where: Base-Base interactions energy: -61.070 where: short stacking energy: -20.153 Base-Backbone interact. energy: -0.228 local terms energy: -29.566258 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -6.707 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.300000 Total energy: -89.577440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.577440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.686936 (E_RNA) where: Base-Base interactions energy: -60.158 where: short stacking energy: -21.447 Base-Backbone interact. energy: -0.031 local terms energy: -29.498034 where: bonds (distance) C4'-P energy: -1.052 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -6.378 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -91.512102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.512102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.545930 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -23.620 Base-Backbone interact. energy: 0.517 local terms energy: -26.755348 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -5.492 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -1.828 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -106.798838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.798838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.834605 (E_RNA) where: Base-Base interactions energy: -71.033 where: short stacking energy: -31.930 Base-Backbone interact. energy: -2.265 local terms energy: -33.536747 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -1.150 tors. eta vs tors. theta energy: -10.249 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -107.469583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.469583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.502889 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.322 local terms energy: -38.820867 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -8.123 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: 81 Temperature: 1.000000 Total energy: -101.552322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.552322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.552322 (E_RNA) where: Base-Base interactions energy: -64.184 where: short stacking energy: -28.484 Base-Backbone interact. energy: -0.375 local terms energy: -36.992513 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -105.265654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.265654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.295649 (E_RNA) where: Base-Base interactions energy: -71.238 where: short stacking energy: -30.926 Base-Backbone interact. energy: -0.423 local terms energy: -33.635192 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.892 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -6.825 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -102.062959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.062959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.160279 (E_RNA) where: Base-Base interactions energy: -68.036 where: short stacking energy: -29.140 Base-Backbone interact. energy: 0.518 local terms energy: -34.642285 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -4.647 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -102.257561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.257561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.257561 (E_RNA) where: Base-Base interactions energy: -65.563 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.462 local terms energy: -36.233233 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -95.015883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.015883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.015883 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -23.529 Base-Backbone interact. energy: -0.023 local terms energy: -30.174586 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -6.097 flat angles P-C4'-P energy: -1.491 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -97.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.147041 (E_RNA) where: Base-Base interactions energy: -65.372 where: short stacking energy: -24.593 Base-Backbone interact. energy: -0.011 local terms energy: -31.764470 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -91.996417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.996417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.009406 (E_RNA) where: Base-Base interactions energy: -61.454 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.482 local terms energy: -30.073016 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -6.294 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -86.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.872993 (E_RNA) where: Base-Base interactions energy: -61.270 where: short stacking energy: -26.569 Base-Backbone interact. energy: -0.007 local terms energy: -25.595568 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -3.565 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -5.249 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -109.060403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.060403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080494 (E_RNA) where: Base-Base interactions energy: -70.433 where: short stacking energy: -28.616 Base-Backbone interact. energy: -1.576 local terms energy: -37.072009 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -8.800 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: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -105.278055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.299385 (E_RNA) where: Base-Base interactions energy: -66.238 where: short stacking energy: -24.694 Base-Backbone interact. energy: -0.544 local terms energy: -38.517920 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -106.086540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.086540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086540 (E_RNA) where: Base-Base interactions energy: -66.858 where: short stacking energy: -32.652 Base-Backbone interact. energy: -0.004 local terms energy: -39.224921 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.443 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -95.735731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.735731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.735731 (E_RNA) where: Base-Base interactions energy: -65.845 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.004 local terms energy: -29.886181 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -103.878993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.947071 (E_RNA) where: Base-Base interactions energy: -70.851 where: short stacking energy: -31.570 Base-Backbone interact. energy: -0.756 local terms energy: -32.340160 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -99.991633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.991633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.992836 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.071 local terms energy: -31.197388 where: bonds (distance) C4'-P energy: -3.163 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -8.047 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -97.956316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.956316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.956316 (E_RNA) where: Base-Base interactions energy: -64.882 where: short stacking energy: -22.362 Base-Backbone interact. energy: -1.192 local terms energy: -31.882796 where: bonds (distance) C4'-P energy: -5.676 bonds (distance) P-C4' energy: -4.343 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -7.766 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -95.141882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.259382 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.615 local terms energy: -30.563802 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -5.334 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: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -97.104457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.104457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.104457 (E_RNA) where: Base-Base interactions energy: -66.975 where: short stacking energy: -27.849 Base-Backbone interact. energy: -0.214 local terms energy: -29.915846 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.100 flat angles C4'-P-C4' energy: -4.023 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -96.440440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.440440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.485825 (E_RNA) where: Base-Base interactions energy: -63.628 where: short stacking energy: -26.565 Base-Backbone interact. energy: -0.110 local terms energy: -32.747623 where: bonds (distance) C4'-P energy: -6.014 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.084 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -108.286806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.286806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.291812 (E_RNA) where: Base-Base interactions energy: -74.145 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.122 local terms energy: -34.025036 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -5.289 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -107.471415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.471415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.476479 (E_RNA) where: Base-Base interactions energy: -67.876 where: short stacking energy: -27.853 Base-Backbone interact. energy: -0.490 local terms energy: -39.110587 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -8.349 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -105.286136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.286136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.324833 (E_RNA) where: Base-Base interactions energy: -72.684 where: short stacking energy: -28.228 Base-Backbone interact. energy: -1.439 local terms energy: -31.201186 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -5.943 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -6.621 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -102.452379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.452379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.480969 (E_RNA) where: Base-Base interactions energy: -65.745 where: short stacking energy: -27.164 Base-Backbone interact. energy: -1.562 local terms energy: -35.173722 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -8.501 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -107.609766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.612494 (E_RNA) where: Base-Base interactions energy: -73.535 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.801 local terms energy: -33.276318 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -5.613 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -6.924 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -101.285745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.285745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.420285 (E_RNA) where: Base-Base interactions energy: -67.532 where: short stacking energy: -26.204 Base-Backbone interact. energy: -0.441 local terms energy: -33.447622 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -3.153 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -98.372903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.372903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.421471 (E_RNA) where: Base-Base interactions energy: -66.293 where: short stacking energy: -23.572 Base-Backbone interact. energy: -0.199 local terms energy: -31.928969 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -5.128 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -97.664583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.664583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.664583 (E_RNA) where: Base-Base interactions energy: -68.938 where: short stacking energy: -26.520 Base-Backbone interact. energy: 0.870 local terms energy: -29.596606 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -4.336 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.300000 Total energy: -83.829584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.829584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.880574 (E_RNA) where: Base-Base interactions energy: -60.538 where: short stacking energy: -21.921 Base-Backbone interact. energy: -0.055 local terms energy: -23.286864 where: bonds (distance) C4'-P energy: -5.414 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -3.867 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -88.045890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.045890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.062879 (E_RNA) where: Base-Base interactions energy: -63.785 where: short stacking energy: -22.625 Base-Backbone interact. energy: -0.015 local terms energy: -24.262975 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -5.532 flat angles C4'-P-C4' energy: -6.004 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -109.297433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.297433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.418513 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -29.640 Base-Backbone interact. energy: -1.336 local terms energy: -38.059268 where: bonds (distance) C4'-P energy: -7.406 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -7.018 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -103.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.972338 (E_RNA) where: Base-Base interactions energy: -72.781 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.869 local terms energy: -30.322245 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -3.958 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -103.316282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.316282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.316282 (E_RNA) where: Base-Base interactions energy: -66.789 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.001 local terms energy: -36.526130 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -107.607524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.607524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.627668 (E_RNA) where: Base-Base interactions energy: -69.433 where: short stacking energy: -26.505 Base-Backbone interact. energy: 0.109 local terms energy: -38.303691 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -6.754 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -101.326668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.326668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.386940 (E_RNA) where: Base-Base interactions energy: -72.040 where: short stacking energy: -29.396 Base-Backbone interact. energy: 0.954 local terms energy: -30.300897 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -5.130 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -9.288 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: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -96.956749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.956749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.956749 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -25.068 Base-Backbone interact. energy: -0.237 local terms energy: -33.638409 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -6.970 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -97.535573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.535573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.638336 (E_RNA) where: Base-Base interactions energy: -61.648 where: short stacking energy: -22.095 Base-Backbone interact. energy: -1.353 local terms energy: -34.637541 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -6.254 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.475 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -96.792865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.792865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815917 (E_RNA) where: Base-Base interactions energy: -63.282 where: short stacking energy: -28.255 Base-Backbone interact. energy: -0.608 local terms energy: -32.925379 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.503 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -4.985 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: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -95.451580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.451580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.512915 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.580 local terms energy: -29.432291 where: bonds (distance) C4'-P energy: -4.917 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -1.498 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -87.164012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.164012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.205116 (E_RNA) where: Base-Base interactions energy: -57.129 where: short stacking energy: -23.642 Base-Backbone interact. energy: -0.032 local terms energy: -30.043360 where: bonds (distance) C4'-P energy: -4.139 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -5.696 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -6.793 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: 85 Temperature: 0.900000 Total energy: -106.421614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.421614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.788875 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -27.378 Base-Backbone interact. energy: -1.963 local terms energy: -38.629969 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -106.947658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947658 (E_RNA) where: Base-Base interactions energy: -71.488 where: short stacking energy: -30.804 Base-Backbone interact. energy: -0.000 local terms energy: -35.459226 where: bonds (distance) C4'-P energy: -7.067 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -8.120 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -103.759358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.759358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.870527 (E_RNA) where: Base-Base interactions energy: -68.705 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.162 local terms energy: -35.003505 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.166 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -101.753275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.753275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.815559 (E_RNA) where: Base-Base interactions energy: -67.064 where: short stacking energy: -27.243 Base-Backbone interact. energy: -0.226 local terms energy: -34.525408 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -99.098819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.098819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.115367 (E_RNA) where: Base-Base interactions energy: -65.357 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.000 local terms energy: -33.757979 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -102.785498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.785498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.865240 (E_RNA) where: Base-Base interactions energy: -68.412 where: short stacking energy: -29.714 Base-Backbone interact. energy: -0.005 local terms energy: -34.448810 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -95.283969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.283969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.283969 (E_RNA) where: Base-Base interactions energy: -68.632 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.962 local terms energy: -25.690259 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -6.085 flat angles P-C4'-P energy: -1.701 tors. eta vs tors. theta energy: -5.021 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -95.821805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.821805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.920833 (E_RNA) where: Base-Base interactions energy: -63.436 where: short stacking energy: -23.723 Base-Backbone interact. energy: -0.916 local terms energy: -31.568811 where: bonds (distance) C4'-P energy: -5.563 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -5.004 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -93.977762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.977762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.179451 (E_RNA) where: Base-Base interactions energy: -60.891 where: short stacking energy: -22.259 Base-Backbone interact. energy: 0.550 local terms energy: -33.838264 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -6.152 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -97.167842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.167842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.234762 (E_RNA) where: Base-Base interactions energy: -69.844 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.027 local terms energy: -27.363457 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -6.138 flat angles P-C4'-P energy: -1.291 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -106.971496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.971496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.971496 (E_RNA) where: Base-Base interactions energy: -72.132 where: short stacking energy: -28.991 Base-Backbone interact. energy: -1.135 local terms energy: -33.704591 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.184 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 0.950000 Total energy: -103.890602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.890602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.890602 (E_RNA) where: Base-Base interactions energy: -68.969 where: short stacking energy: -28.092 Base-Backbone interact. energy: -0.011 local terms energy: -34.911410 where: bonds (distance) C4'-P energy: -4.806 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: -0.000 (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: 86 Temperature: 1.000000 Total energy: -104.500503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.500503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.500503 (E_RNA) where: Base-Base interactions energy: -71.212 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.284 local terms energy: -33.004125 where: bonds (distance) C4'-P energy: -4.015 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -7.629 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -106.367006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.367006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.367006 (E_RNA) where: Base-Base interactions energy: -71.751 where: short stacking energy: -29.541 Base-Backbone interact. energy: -0.994 local terms energy: -33.622010 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -5.728 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -7.679 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -100.045187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.045187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.052637 (E_RNA) where: Base-Base interactions energy: -70.281 where: short stacking energy: -31.227 Base-Backbone interact. energy: -1.098 local terms energy: -28.674065 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -3.340 flat angles C4'-P-C4' energy: -5.322 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -5.584 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -102.528580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.528580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.528580 (E_RNA) where: Base-Base interactions energy: -63.489 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.111 local terms energy: -38.928927 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -94.574359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.574359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.574359 (E_RNA) where: Base-Base interactions energy: -64.596 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.118 local terms energy: -29.860885 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -4.792 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -99.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.967299 (E_RNA) where: Base-Base interactions energy: -63.773 where: short stacking energy: -24.067 Base-Backbone interact. energy: -1.281 local terms energy: -34.913389 where: bonds (distance) C4'-P energy: -5.489 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -96.238348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.238348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.331171 (E_RNA) where: Base-Base interactions energy: -64.066 where: short stacking energy: -27.846 Base-Backbone interact. energy: 1.148 local terms energy: -33.413483 where: bonds (distance) C4'-P energy: -8.780 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.303 flat angles P-C4'-P energy: -3.073 tors. eta vs tors. theta energy: -7.111 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -75.817421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.817421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.851414 (E_RNA) where: Base-Base interactions energy: -51.005 where: short stacking energy: -16.165 Base-Backbone interact. energy: -0.015 local terms energy: -24.831610 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -4.732 flat angles P-C4'-P energy: -2.083 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -109.460590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.460590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.460590 (E_RNA) where: Base-Base interactions energy: -71.441 where: short stacking energy: -31.560 Base-Backbone interact. energy: -0.391 local terms energy: -37.628500 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 0.950000 Total energy: -109.818301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.818301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.818301 (E_RNA) where: Base-Base interactions energy: -71.503 where: short stacking energy: -31.058 Base-Backbone interact. energy: -1.728 local terms energy: -36.587213 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -107.990080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990080 (E_RNA) where: Base-Base interactions energy: -70.614 where: short stacking energy: -29.860 Base-Backbone interact. energy: -1.001 local terms energy: -36.374373 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -104.936302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.936302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.064845 (E_RNA) where: Base-Base interactions energy: -67.222 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.017 local terms energy: -37.825093 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -101.850468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.905526 (E_RNA) where: Base-Base interactions energy: -69.242 where: short stacking energy: -30.453 Base-Backbone interact. energy: -1.381 local terms energy: -31.282099 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -5.476 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -5.204 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -97.390094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.390094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.390094 (E_RNA) where: Base-Base interactions energy: -68.412 where: short stacking energy: -31.495 Base-Backbone interact. energy: -0.002 local terms energy: -28.975828 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -6.898 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -2.642 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -99.137511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.137511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.172325 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -23.546 Base-Backbone interact. energy: -0.100 local terms energy: -34.011860 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -5.873 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -6.183 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -91.471360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.471360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.577661 (E_RNA) where: Base-Base interactions energy: -60.443 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.123 local terms energy: -31.011640 where: bonds (distance) C4'-P energy: -3.266 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -7.620 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: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -92.354305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.354305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.403317 (E_RNA) where: Base-Base interactions energy: -62.102 where: short stacking energy: -23.643 Base-Backbone interact. energy: -0.001 local terms energy: -30.299982 where: bonds (distance) C4'-P energy: -4.712 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -5.967 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -6.573 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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -52.234800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.234800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.257624 (E_RNA) where: Base-Base interactions energy: -29.649 where: short stacking energy: -18.684 Base-Backbone interact. energy: -0.445 local terms energy: -24.162951 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.234 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -2.852 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 2.023 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -107.523661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.523661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.523661 (E_RNA) where: Base-Base interactions energy: -71.137 where: short stacking energy: -28.142 Base-Backbone interact. energy: -0.453 local terms energy: -35.933840 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -107.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.030843 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -26.778 Base-Backbone interact. energy: -1.028 local terms energy: -35.247760 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -98.460743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.460743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.460743 (E_RNA) where: Base-Base interactions energy: -63.218 where: short stacking energy: -24.933 Base-Backbone interact. energy: -1.174 local terms energy: -34.068365 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.364 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 1.050000 Total energy: -101.773565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.773565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.895400 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -28.759 Base-Backbone interact. energy: -1.857 local terms energy: -31.895765 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.967 flat angles C4'-P-C4' energy: -5.834 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -100.222814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.222814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.251414 (E_RNA) where: Base-Base interactions energy: -62.800 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.022 local terms energy: -37.430316 where: bonds (distance) C4'-P energy: -5.687 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -7.393 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -99.383946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.383946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.383946 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -23.108 Base-Backbone interact. energy: -0.003 local terms energy: -33.833808 where: bonds (distance) C4'-P energy: -3.051 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -5.729 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -94.810686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.810686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.961899 (E_RNA) where: Base-Base interactions energy: -65.192 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.443 local terms energy: -29.326931 where: bonds (distance) C4'-P energy: -5.962 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -6.332 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -3.510 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -99.441797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.441797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.483738 (E_RNA) where: Base-Base interactions energy: -67.524 where: short stacking energy: -26.284 Base-Backbone interact. energy: -0.397 local terms energy: -31.562265 where: bonds (distance) C4'-P energy: -3.709 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: -8.623 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -94.675332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.675332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.721148 (E_RNA) where: Base-Base interactions energy: -65.247 where: short stacking energy: -23.952 Base-Backbone interact. energy: -0.237 local terms energy: -29.237451 where: bonds (distance) C4'-P energy: -4.739 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -93.176655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.176655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.176655 (E_RNA) where: Base-Base interactions energy: -67.890 where: short stacking energy: -26.052 Base-Backbone interact. energy: -0.554 local terms energy: -24.732283 where: bonds (distance) C4'-P energy: -2.293 bonds (distance) P-C4' energy: -4.619 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: -0.000 (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: 89 Temperature: 0.900000 Total energy: -107.700189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.700189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.700189 (E_RNA) where: Base-Base interactions energy: -70.335 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.855 local terms energy: -36.510678 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -6.886 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 0.950000 Total energy: -103.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.341048 (E_RNA) where: Base-Base interactions energy: -70.821 where: short stacking energy: -29.472 Base-Backbone interact. energy: -0.532 local terms energy: -31.988162 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -6.980 flat angles C4'-P-C4' energy: -3.662 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -6.435 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -108.592305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.732296 (E_RNA) where: Base-Base interactions energy: -72.170 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.035 local terms energy: -36.527643 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -7.650 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -106.175642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.175642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.195351 (E_RNA) where: Base-Base interactions energy: -72.032 where: short stacking energy: -31.888 Base-Backbone interact. energy: -1.202 local terms energy: -32.961152 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -8.108 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -99.549581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.549581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.549581 (E_RNA) where: Base-Base interactions energy: -70.508 where: short stacking energy: -28.530 Base-Backbone interact. energy: -0.002 local terms energy: -29.039417 where: bonds (distance) C4'-P energy: -3.936 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -1.336 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -96.660932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.660932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846495 (E_RNA) where: Base-Base interactions energy: -60.001 where: short stacking energy: -20.108 Base-Backbone interact. energy: -0.273 local terms energy: -36.572563 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.292 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -96.177558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.177558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.197404 (E_RNA) where: Base-Base interactions energy: -62.046 where: short stacking energy: -21.197 Base-Backbone interact. energy: -0.740 local terms energy: -33.411220 where: bonds (distance) C4'-P energy: -6.615 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -98.646690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.646690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.694304 (E_RNA) where: Base-Base interactions energy: -63.061 where: short stacking energy: -24.365 Base-Backbone interact. energy: -0.598 local terms energy: -35.034843 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -93.969054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.969054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.970204 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -27.003 Base-Backbone interact. energy: -0.335 local terms energy: -31.042207 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -1.994 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -85.605272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.605272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.647212 (E_RNA) where: Base-Base interactions energy: -64.546 where: short stacking energy: -24.395 Base-Backbone interact. energy: -0.050 local terms energy: -21.051516 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -0.346 flat angles C4'-P-C4' energy: -5.830 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -103.174128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.174128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.174128 (E_RNA) where: Base-Base interactions energy: -67.995 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.014 local terms energy: -35.165769 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -105.560027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.560027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.575998 (E_RNA) where: Base-Base interactions energy: -68.946 where: short stacking energy: -25.855 Base-Backbone interact. energy: -0.213 local terms energy: -36.416668 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -106.325481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.325481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.339168 (E_RNA) where: Base-Base interactions energy: -69.483 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.212 local terms energy: -36.643575 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -3.389 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -102.986505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.986505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.142723 (E_RNA) where: Base-Base interactions energy: -67.547 where: short stacking energy: -25.687 Base-Backbone interact. energy: -0.000 local terms energy: -35.595769 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -5.074 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -9.599 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -98.532889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.532889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.594252 (E_RNA) where: Base-Base interactions energy: -61.972 where: short stacking energy: -25.009 Base-Backbone interact. energy: -0.212 local terms energy: -36.410824 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -7.100 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -95.844686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.844686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.848967 (E_RNA) where: Base-Base interactions energy: -64.069 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.188 local terms energy: -31.592065 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -98.447773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.447773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.447773 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -19.716 Base-Backbone interact. energy: -0.500 local terms energy: -37.393271 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -98.078930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.078930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.096373 (E_RNA) where: Base-Base interactions energy: -64.902 where: short stacking energy: -30.596 Base-Backbone interact. energy: -0.000 local terms energy: -33.194815 where: bonds (distance) C4'-P energy: -4.698 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -3.164 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -94.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.356253 (E_RNA) where: Base-Base interactions energy: -60.934 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.023 local terms energy: -33.399459 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.742 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -91.006074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.006074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.137475 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -29.749 Base-Backbone interact. energy: -0.041 local terms energy: -35.867824 where: bonds (distance) C4'-P energy: -5.217 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -105.001468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.001468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.001468 (E_RNA) where: Base-Base interactions energy: -72.379 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.062 local terms energy: -32.560557 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.013 flat angles P-C4'-P energy: -1.729 tors. eta vs tors. theta energy: -7.025 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: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -108.604135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.604135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.604135 (E_RNA) where: Base-Base interactions energy: -71.105 where: short stacking energy: -27.606 Base-Backbone interact. energy: -1.117 local terms energy: -36.381874 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -100.127208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.127208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.127208 (E_RNA) where: Base-Base interactions energy: -67.972 where: short stacking energy: -26.566 Base-Backbone interact. energy: -0.888 local terms energy: -31.267786 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -99.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.606373 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -23.672 Base-Backbone interact. energy: -0.002 local terms energy: -31.770106 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -5.575 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -98.512970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.512970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.554649 (E_RNA) where: Base-Base interactions energy: -65.497 where: short stacking energy: -22.993 Base-Backbone interact. energy: -0.001 local terms energy: -33.056869 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -6.376 flat angles C4'-P-C4' energy: -5.646 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -103.433570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.433570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537773 (E_RNA) where: Base-Base interactions energy: -69.803 where: short stacking energy: -26.270 Base-Backbone interact. energy: -0.126 local terms energy: -33.608798 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.604 flat angles P-C4'-P energy: -2.536 tors. eta vs tors. theta energy: -7.756 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -95.425162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.425162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.502333 (E_RNA) where: Base-Base interactions energy: -58.048 where: short stacking energy: -20.626 Base-Backbone interact. energy: -2.965 local terms energy: -34.489498 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -4.848 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -91.609736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.609736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.652170 (E_RNA) where: Base-Base interactions energy: -62.918 where: short stacking energy: -27.817 Base-Backbone interact. energy: 1.348 local terms energy: -30.081724 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -6.874 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -89.985419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.985419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.999537 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -24.526 Base-Backbone interact. energy: -0.000 local terms energy: -25.481150 where: bonds (distance) C4'-P energy: -4.177 bonds (distance) P-C4' energy: -6.247 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -85.925692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.925692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.233712 (E_RNA) where: Base-Base interactions energy: -55.217 where: short stacking energy: -20.028 Base-Backbone interact. energy: -0.008 local terms energy: -31.008929 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -5.563 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -113.840973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.840973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.855660 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -31.986 Base-Backbone interact. energy: -0.750 local terms energy: -40.430251 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -105.256047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256047 (E_RNA) where: Base-Base interactions energy: -67.883 where: short stacking energy: -28.747 Base-Backbone interact. energy: -0.086 local terms energy: -37.287131 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.000000 Total energy: -102.690291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.690291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.699930 (E_RNA) where: Base-Base interactions energy: -67.900 where: short stacking energy: -26.764 Base-Backbone interact. energy: -0.066 local terms energy: -34.734104 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -6.675 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -102.596370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.604673 (E_RNA) where: Base-Base interactions energy: -66.527 where: short stacking energy: -26.669 Base-Backbone interact. energy: -1.602 local terms energy: -34.475191 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -6.000 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -7.590 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: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -103.431255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.431255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.431255 (E_RNA) where: Base-Base interactions energy: -70.573 where: short stacking energy: -28.125 Base-Backbone interact. energy: -1.773 local terms energy: -31.084675 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -4.817 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -99.235050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.235050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259095 (E_RNA) where: Base-Base interactions energy: -62.651 where: short stacking energy: -21.858 Base-Backbone interact. energy: -0.003 local terms energy: -36.604873 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -99.580348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.580348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625739 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -29.281 Base-Backbone interact. energy: -0.000 local terms energy: -32.365515 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -4.307 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -8.334 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -101.440338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.440338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.440338 (E_RNA) where: Base-Base interactions energy: -68.392 where: short stacking energy: -27.594 Base-Backbone interact. energy: 0.514 local terms energy: -33.562838 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -88.993478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.993478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.993478 (E_RNA) where: Base-Base interactions energy: -59.409 where: short stacking energy: -21.650 Base-Backbone interact. energy: -0.763 local terms energy: -28.821821 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: 0.942 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -92.525226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.525226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.560334 (E_RNA) where: Base-Base interactions energy: -58.422 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.013 local terms energy: -34.124615 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -105.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.283285 (E_RNA) where: Base-Base interactions energy: -68.004 where: short stacking energy: -29.245 Base-Backbone interact. energy: -1.304 local terms energy: -35.975109 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -6.519 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -106.387616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.387616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.411297 (E_RNA) where: Base-Base interactions energy: -71.423 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.685 local terms energy: -34.303269 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -4.855 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -105.171619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.171619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.171619 (E_RNA) where: Base-Base interactions energy: -70.540 where: short stacking energy: -30.548 Base-Backbone interact. energy: 0.171 local terms energy: -34.802256 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.107 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -107.422601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.422601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.434399 (E_RNA) where: Base-Base interactions energy: -70.725 where: short stacking energy: -28.843 Base-Backbone interact. energy: -1.342 local terms energy: -35.367119 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -6.517 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -106.859268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.859268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.859268 (E_RNA) where: Base-Base interactions energy: -71.690 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.119 local terms energy: -35.050768 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: -0.000 (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: 93 Temperature: 1.150000 Total energy: -102.654493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.654493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.674785 (E_RNA) where: Base-Base interactions energy: -66.189 where: short stacking energy: -26.486 Base-Backbone interact. energy: -0.002 local terms energy: -36.484246 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -95.075700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.075700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.075700 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -22.100 Base-Backbone interact. energy: -0.360 local terms energy: -31.776626 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -7.909 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -57.173568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.173568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.532283 (E_RNA) where: Base-Base interactions energy: -31.868 where: short stacking energy: -17.094 Base-Backbone interact. energy: 0.219 local terms energy: -27.883056 where: bonds (distance) C4'-P energy: -3.213 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -8.244 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 2.359 (S_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: 93 Temperature: 1.300000 Total energy: -88.620538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.620538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.620538 (E_RNA) where: Base-Base interactions energy: -60.790 where: short stacking energy: -21.589 Base-Backbone interact. energy: -0.025 local terms energy: -27.805636 where: bonds (distance) C4'-P energy: -4.160 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: -0.000 (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: 93 Temperature: 1.350000 Total energy: -93.950760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.950760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.950760 (E_RNA) where: Base-Base interactions energy: -63.961 where: short stacking energy: -25.083 Base-Backbone interact. energy: -0.678 local terms energy: -29.311242 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -110.586597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.586597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.677198 (E_RNA) where: Base-Base interactions energy: -73.003 where: short stacking energy: -30.794 Base-Backbone interact. energy: -1.165 local terms energy: -36.509925 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -6.373 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -7.229 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -105.984814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.009220 (E_RNA) where: Base-Base interactions energy: -69.629 where: short stacking energy: -27.032 Base-Backbone interact. energy: -0.701 local terms energy: -35.679402 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -102.034802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.034802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.064453 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -26.840 Base-Backbone interact. energy: -0.949 local terms energy: -32.712561 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -6.005 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -5.977 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -103.317334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.317334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.414499 (E_RNA) where: Base-Base interactions energy: -67.241 where: short stacking energy: -25.821 Base-Backbone interact. energy: -1.374 local terms energy: -34.799054 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.908 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -103.622214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.622214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622214 (E_RNA) where: Base-Base interactions energy: -68.079 where: short stacking energy: -26.315 Base-Backbone interact. energy: -1.071 local terms energy: -34.472994 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.205 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: -0.000 (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: 94 Temperature: 1.150000 Total energy: -102.008379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.008379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.120312 (E_RNA) where: Base-Base interactions energy: -69.527 where: short stacking energy: -28.385 Base-Backbone interact. energy: -1.315 local terms energy: -31.278317 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -5.695 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -92.155329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.155329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.513439 (E_RNA) where: Base-Base interactions energy: -63.718 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.161 local terms energy: -28.634517 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -5.085 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -95.536551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.536551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.594405 (E_RNA) where: Base-Base interactions energy: -62.344 where: short stacking energy: -26.278 Base-Backbone interact. energy: -0.085 local terms energy: -33.165089 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -87.250916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.250916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.384441 (E_RNA) where: Base-Base interactions energy: -59.333 where: short stacking energy: -21.594 Base-Backbone interact. energy: -0.047 local terms energy: -28.004270 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.505 flat angles P-C4'-P energy: -3.279 tors. eta vs tors. theta energy: -4.497 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -95.587547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.587547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.637907 (E_RNA) where: Base-Base interactions energy: -62.671 where: short stacking energy: -26.911 Base-Backbone interact. energy: -0.000 local terms energy: -32.966431 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -1.681 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -109.102758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.102758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.133147 (E_RNA) where: Base-Base interactions energy: -73.435 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.782 local terms energy: -34.916796 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -6.717 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -107.664757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.664757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.664757 (E_RNA) where: Base-Base interactions energy: -69.607 where: short stacking energy: -29.743 Base-Backbone interact. energy: -1.950 local terms energy: -36.106953 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.000000 Total energy: -103.102040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.102040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.332296 (E_RNA) where: Base-Base interactions energy: -65.512 where: short stacking energy: -26.231 Base-Backbone interact. energy: -0.651 local terms energy: -37.169137 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -7.303 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -107.500812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.500812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.500812 (E_RNA) where: Base-Base interactions energy: -69.078 where: short stacking energy: -26.836 Base-Backbone interact. energy: -0.464 local terms energy: -37.959640 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -3.375 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -104.090990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.090990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.090990 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -27.020 Base-Backbone interact. energy: -0.520 local terms energy: -33.444942 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -1.437 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -96.691784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.691784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.753107 (E_RNA) where: Base-Base interactions energy: -61.988 where: short stacking energy: -28.723 Base-Backbone interact. energy: -0.475 local terms energy: -34.289402 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -3.417 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -8.380 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -96.303984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.303984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.303984 (E_RNA) where: Base-Base interactions energy: -61.615 where: short stacking energy: -22.885 Base-Backbone interact. energy: -0.294 local terms energy: -34.395021 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -6.424 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -5.275 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -98.896241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.896241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.964552 (E_RNA) where: Base-Base interactions energy: -66.664 where: short stacking energy: -26.071 Base-Backbone interact. energy: -1.124 local terms energy: -31.176951 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -6.162 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -90.788022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.813527 (E_RNA) where: Base-Base interactions energy: -56.447 where: short stacking energy: -20.659 Base-Backbone interact. energy: -0.002 local terms energy: -34.364731 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -6.984 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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -88.800557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.800557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.800557 (E_RNA) where: Base-Base interactions energy: -59.444 where: short stacking energy: -20.294 Base-Backbone interact. energy: -0.015 local terms energy: -29.341658 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -6.137 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -2.741 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -107.961561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.961561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.052470 (E_RNA) where: Base-Base interactions energy: -69.139 where: short stacking energy: -29.761 Base-Backbone interact. energy: -1.668 local terms energy: -37.244631 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.119 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -6.571 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -108.487065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.487065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524485 (E_RNA) where: Base-Base interactions energy: -69.332 where: short stacking energy: -28.068 Base-Backbone interact. energy: -1.213 local terms energy: -37.979646 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -7.852 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: 96 Temperature: 1.000000 Total energy: -104.327533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.327533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.327533 (E_RNA) where: Base-Base interactions energy: -70.727 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.279 local terms energy: -33.321285 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -9.248 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -104.210000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.210000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.228311 (E_RNA) where: Base-Base interactions energy: -68.080 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.473 local terms energy: -35.675563 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -7.166 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -101.584843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.584843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.591560 (E_RNA) where: Base-Base interactions energy: -69.588 where: short stacking energy: -28.332 Base-Backbone interact. energy: 0.385 local terms energy: -32.388175 where: bonds (distance) C4'-P energy: -3.457 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -7.013 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -100.588635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.588635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.652924 (E_RNA) where: Base-Base interactions energy: -72.190 where: short stacking energy: -32.656 Base-Backbone interact. energy: -0.000 local terms energy: -28.463266 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -5.736 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -97.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.248488 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -28.611 Base-Backbone interact. energy: -1.212 local terms energy: -30.274526 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -4.480 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -5.875 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: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -97.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.956856 (E_RNA) where: Base-Base interactions energy: -61.016 where: short stacking energy: -22.557 Base-Backbone interact. energy: -0.001 local terms energy: -36.939543 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -6.102 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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -93.426077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.426077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.426077 (E_RNA) where: Base-Base interactions energy: -59.449 where: short stacking energy: -21.029 Base-Backbone interact. energy: -0.746 local terms energy: -33.231374 where: bonds (distance) C4'-P energy: -3.154 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: -0.000 (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: 96 Temperature: 1.350000 Total energy: -91.563095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.563095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.563095 (E_RNA) where: Base-Base interactions energy: -62.896 where: short stacking energy: -25.372 Base-Backbone interact. energy: -0.056 local terms energy: -28.611716 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.620 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -106.167736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.253633 (E_RNA) where: Base-Base interactions energy: -69.774 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.571 local terms energy: -35.908450 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -7.456 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -7.461 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: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -109.223776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.223776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.223776 (E_RNA) where: Base-Base interactions energy: -70.479 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.004 local terms energy: -38.741215 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -104.953132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.953132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.972777 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -29.184 Base-Backbone interact. energy: 1.083 local terms energy: -35.592815 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -6.769 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -104.069288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.069288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.088879 (E_RNA) where: Base-Base interactions energy: -67.960 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.646 local terms energy: -35.483059 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -7.438 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -101.199857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.199857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.255317 (E_RNA) where: Base-Base interactions energy: -64.162 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.662 local terms energy: -36.430587 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -6.757 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -102.083549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.093967 (E_RNA) where: Base-Base interactions energy: -68.879 where: short stacking energy: -28.181 Base-Backbone interact. energy: -0.000 local terms energy: -33.215213 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -7.465 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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -98.154340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.154340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.254349 (E_RNA) where: Base-Base interactions energy: -64.490 where: short stacking energy: -25.531 Base-Backbone interact. energy: -0.729 local terms energy: -33.035899 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -4.172 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -6.713 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: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -97.109825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.109825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.109825 (E_RNA) where: Base-Base interactions energy: -66.676 where: short stacking energy: -27.049 Base-Backbone interact. energy: -1.144 local terms energy: -29.290090 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -98.321406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.321406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.321406 (E_RNA) where: Base-Base interactions energy: -65.094 where: short stacking energy: -26.094 Base-Backbone interact. energy: -0.001 local terms energy: -33.226414 where: bonds (distance) C4'-P energy: -3.887 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -100.088447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.088447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.125644 (E_RNA) where: Base-Base interactions energy: -68.864 where: short stacking energy: -29.248 Base-Backbone interact. energy: 0.303 local terms energy: -31.565202 where: bonds (distance) C4'-P energy: -7.977 bonds (distance) P-C4' energy: -5.121 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: -6.692 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: 98 Temperature: 0.900000 Total energy: -107.887115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.887115 (E_RNA) where: Base-Base interactions energy: -72.191 where: short stacking energy: -32.327 Base-Backbone interact. energy: -0.239 local terms energy: -35.457468 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -4.060 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -10.125 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: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -109.703250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.703250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.733068 (E_RNA) where: Base-Base interactions energy: -69.597 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.031 local terms energy: -40.105776 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -8.799 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -104.518573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.518573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.579575 (E_RNA) where: Base-Base interactions energy: -70.817 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.002 local terms energy: -33.761010 where: bonds (distance) C4'-P energy: -6.057 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -104.404324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.404324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.478742 (E_RNA) where: Base-Base interactions energy: -70.097 where: short stacking energy: -28.173 Base-Backbone interact. energy: -0.020 local terms energy: -34.360903 where: bonds (distance) C4'-P energy: -7.213 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -100.968632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.968632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.129711 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.057 local terms energy: -36.202911 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -95.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.770434 (E_RNA) where: Base-Base interactions energy: -63.316 where: short stacking energy: -24.166 Base-Backbone interact. energy: -0.910 local terms energy: -31.545364 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -6.811 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -95.318178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.318178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.330726 (E_RNA) where: Base-Base interactions energy: -68.845 where: short stacking energy: -22.433 Base-Backbone interact. energy: -0.929 local terms energy: -25.556663 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -2.706 flat angles P-C4'-P energy: -2.261 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -97.560426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.560426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.593572 (E_RNA) where: Base-Base interactions energy: -64.760 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.000 local terms energy: -32.833007 where: bonds (distance) C4'-P energy: -5.029 bonds (distance) P-C4' energy: -6.977 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -104.668870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.668870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.689976 (E_RNA) where: Base-Base interactions energy: -67.724 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.000 local terms energy: -36.965744 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -99.189916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.189916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.237901 (E_RNA) where: Base-Base interactions energy: -66.667 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.890 local terms energy: -31.681102 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -5.549 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -106.387283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.387283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.387283 (E_RNA) where: Base-Base interactions energy: -66.627 where: short stacking energy: -26.872 Base-Backbone interact. energy: -1.334 local terms energy: -38.426560 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -8.178 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: -0.000 (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: 99 Temperature: 0.950000 Total energy: -105.211937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.211937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.309379 (E_RNA) where: Base-Base interactions energy: -67.381 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.001 local terms energy: -37.926873 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -2.279 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -104.006077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.006077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188752 (E_RNA) where: Base-Base interactions energy: -69.211 where: short stacking energy: -29.893 Base-Backbone interact. energy: -1.085 local terms energy: -33.892572 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -6.985 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -101.621088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.621088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.654392 (E_RNA) where: Base-Base interactions energy: -65.819 where: short stacking energy: -24.409 Base-Backbone interact. energy: -0.009 local terms energy: -35.826043 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -6.675 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -99.205029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.205029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.221729 (E_RNA) where: Base-Base interactions energy: -70.353 where: short stacking energy: -29.915 Base-Backbone interact. energy: -0.477 local terms energy: -28.392338 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -5.815 flat angles C4'-P-C4' energy: -3.250 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -97.897651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.897651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.037547 (E_RNA) where: Base-Base interactions energy: -62.914 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.001 local terms energy: -35.122335 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -97.819690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.819690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.088975 (E_RNA) where: Base-Base interactions energy: -68.513 where: short stacking energy: -27.598 Base-Backbone interact. energy: -2.017 local terms energy: -27.558579 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -3.711 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -95.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.838960 (E_RNA) where: Base-Base interactions energy: -63.019 where: short stacking energy: -28.830 Base-Backbone interact. energy: -0.287 local terms energy: -32.532859 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -7.441 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -91.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.790219 (E_RNA) where: Base-Base interactions energy: -61.392 where: short stacking energy: -20.980 Base-Backbone interact. energy: -1.986 local terms energy: -28.412379 where: bonds (distance) C4'-P energy: -5.283 bonds (distance) P-C4' energy: -5.384 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -86.877939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.877939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.881483 (E_RNA) where: Base-Base interactions energy: -58.751 where: short stacking energy: -22.447 Base-Backbone interact. energy: -0.123 local terms energy: -28.007463 where: bonds (distance) C4'-P energy: -3.718 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -0.456 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -107.622310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.643459 (E_RNA) where: Base-Base interactions energy: -69.130 where: short stacking energy: -31.861 Base-Backbone interact. energy: -1.395 local terms energy: -37.118701 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -9.436 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -104.906469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.906469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.906469 (E_RNA) where: Base-Base interactions energy: -70.924 where: short stacking energy: -28.220 Base-Backbone interact. energy: -0.873 local terms energy: -33.109498 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -110.211860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.211860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211860 (E_RNA) where: Base-Base interactions energy: -71.333 where: short stacking energy: -28.156 Base-Backbone interact. energy: -0.950 local terms energy: -37.929280 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -5.392 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -99.971448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.971448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.971448 (E_RNA) where: Base-Base interactions energy: -66.802 where: short stacking energy: -25.292 Base-Backbone interact. energy: -0.982 local terms energy: -32.187179 where: bonds (distance) C4'-P energy: -7.190 bonds (distance) P-C4' energy: -7.303 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -103.035173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.035173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.035173 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -25.082 Base-Backbone interact. energy: -0.458 local terms energy: -35.340793 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -95.015629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.015629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.037982 (E_RNA) where: Base-Base interactions energy: -61.872 where: short stacking energy: -27.101 Base-Backbone interact. energy: -1.042 local terms energy: -32.123848 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -3.738 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -94.353516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.353516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.353516 (E_RNA) where: Base-Base interactions energy: -59.707 where: short stacking energy: -23.755 Base-Backbone interact. energy: -0.302 local terms energy: -34.345142 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -5.448 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -98.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.110271 (E_RNA) where: Base-Base interactions energy: -62.924 where: short stacking energy: -24.687 Base-Backbone interact. energy: -1.130 local terms energy: -34.056194 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -7.071 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -101.460048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.460048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.485848 (E_RNA) where: Base-Base interactions energy: -68.163 where: short stacking energy: -29.702 Base-Backbone interact. energy: -0.273 local terms energy: -33.049466 where: bonds (distance) C4'-P energy: -6.429 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -6.641 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: 100 Temperature: 1.350000 Total energy: -55.214264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.214264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.861282 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -15.060 Base-Backbone interact. energy: -0.528 local terms energy: -13.580841 where: bonds (distance) C4'-P energy: -4.879 bonds (distance) P-C4' energy: -3.907 flat angles C4'-P-C4' energy: -1.489 flat angles P-C4'-P energy: -2.701 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 1.647 (S_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: 101 Temperature: 0.900000 Total energy: -108.867512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.867512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.041261 (E_RNA) where: Base-Base interactions energy: -69.145 where: short stacking energy: -28.539 Base-Backbone interact. energy: -1.907 local terms energy: -37.989270 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -7.076 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -109.371749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.371749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.426729 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -29.197 Base-Backbone interact. energy: -2.210 local terms energy: -38.156597 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -7.424 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: 101 Temperature: 1.000000 Total energy: -107.162892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.162892 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -28.438 Base-Backbone interact. energy: -1.518 local terms energy: -37.569619 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.050000 Total energy: -98.717534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.717534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.777270 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -28.333 Base-Backbone interact. energy: -0.251 local terms energy: -28.862753 where: bonds (distance) C4'-P energy: -7.456 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -101.998695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.998695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.118639 (E_RNA) where: Base-Base interactions energy: -67.333 where: short stacking energy: -27.017 Base-Backbone interact. energy: -0.904 local terms energy: -33.881090 where: bonds (distance) C4'-P energy: -6.350 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -98.392102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.392102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.392102 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -23.077 Base-Backbone interact. energy: -1.461 local terms energy: -32.353798 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -5.168 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -96.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.616901 (E_RNA) where: Base-Base interactions energy: -64.045 where: short stacking energy: -23.660 Base-Backbone interact. energy: -0.077 local terms energy: -32.494773 where: bonds (distance) C4'-P energy: -4.243 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -3.250 tors. eta vs tors. theta energy: -7.721 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -92.619703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.619703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.632999 (E_RNA) where: Base-Base interactions energy: -60.244 where: short stacking energy: -24.627 Base-Backbone interact. energy: -0.078 local terms energy: -32.310744 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.131 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -5.447 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: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -95.092170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.092170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.098596 (E_RNA) where: Base-Base interactions energy: -67.924 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.220 local terms energy: -26.954098 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -6.294 flat angles C4'-P-C4' energy: -6.268 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -4.801 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: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -90.933567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.933567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.006741 (E_RNA) where: Base-Base interactions energy: -59.655 where: short stacking energy: -20.019 Base-Backbone interact. energy: -0.004 local terms energy: -31.347340 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -8.569 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -5.499 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1247968 moves confirmed later: 1390167 all moves confirmed: 2638135 percent of confirmed moves: 1.648834 current total energy: -89.115361 recalc. total energy: -89.115361 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1326976 moves confirmed later: 1493825 all moves confirmed: 2820801 percent of confirmed moves: 1.763001 current total energy: -92.105492 recalc. total energy: -92.105492 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1307592 moves confirmed later: 1470921 all moves confirmed: 2778513 percent of confirmed moves: 1.736571 current total energy: -89.659087 recalc. total energy: -89.659087 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1348680 moves confirmed later: 1514882 all moves confirmed: 2863562 percent of confirmed moves: 1.789726 current total energy: -77.764734 recalc. total energy: -77.764734 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1281995 moves confirmed later: 1431145 all moves confirmed: 2713140 percent of confirmed moves: 1.695712 current total energy: -68.797335 recalc. total energy: -68.797335 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1328858 moves confirmed later: 1484622 all moves confirmed: 2813480 percent of confirmed moves: 1.758425 current total energy: -62.643158 recalc. total energy: -62.643158 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1412159 moves confirmed later: 1596802 all moves confirmed: 3008961 percent of confirmed moves: 1.880601 current total energy: -49.691670 recalc. total energy: -49.691670 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1370055 moves confirmed later: 1541815 all moves confirmed: 2911870 percent of confirmed moves: 1.819919 current total energy: -66.028883 recalc. total energy: -66.028883 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1299506 moves confirmed later: 1459614 all moves confirmed: 2759120 percent of confirmed moves: 1.724450 current total energy: -70.583160 recalc. total energy: -70.583160 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1311895 moves confirmed later: 1465616 all moves confirmed: 2777511 percent of confirmed moves: 1.735944 current total energy: -59.891799 recalc. total energy: -59.891799 out arg RESULTS//1/Tetraloop_10_steps-f68f78a2_01 Time of doing 1600000 iterations: 154.695 seconds