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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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/target_becn_1-e975551d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/target_becn_1-e975551d/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_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: -251.897585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.897585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261575 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.022 local terms energy: -75.093174 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.364 (S_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: -209.980137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.386369 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -52.970 Base-Backbone interact. energy: -0.134 local terms energy: -73.634036 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 2.406 (S_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: -227.439896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.439896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916458 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.311 local terms energy: -72.056280 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 3.477 (S_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: -247.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.790569 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.843 local terms energy: -78.063563 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -18.404 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -191.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.938265 (E_RNA) where: Base-Base interactions energy: -126.976 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.874 local terms energy: -66.088588 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 2.892 (S_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: -195.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.929710 (E_RNA) where: Base-Base interactions energy: -131.548 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.136 local terms energy: -67.245853 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 3.770 (S_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: -215.128207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.128207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.010345 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.120 local terms energy: -65.877281 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.882 (S_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: -138.722890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.722890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.784653 (E_RNA) where: Base-Base interactions energy: -85.506 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.407 local terms energy: -58.871349 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 6.062 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -170.928890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.928890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.706139 (E_RNA) where: Base-Base interactions energy: -108.582 where: short stacking energy: -42.320 Base-Backbone interact. energy: 0.672 local terms energy: -67.796682 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 4.777 (S_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: -195.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.732854 (E_RNA) where: Base-Base interactions energy: -135.300 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.607 local terms energy: -63.825985 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 3.757 (S_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: -297.607243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681016 (E_RNA) where: Base-Base interactions energy: -204.656 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.117 local terms energy: -92.908730 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -235.351658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.351658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.118170 (E_RNA) where: Base-Base interactions energy: -164.827 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.621 local terms energy: -71.670721 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 1.767 (S_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: -217.198390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.023273 (E_RNA) where: Base-Base interactions energy: -143.434 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.171 local terms energy: -77.418094 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 3.825 (S_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: -250.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178182 (E_RNA) where: Base-Base interactions energy: -174.568 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.010 local terms energy: -77.599557 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 1.423 (S_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: -258.311219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.311219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.361344 (E_RNA) where: Base-Base interactions energy: -188.408 where: short stacking energy: -77.597 Base-Backbone interact. energy: -0.281 local terms energy: -69.673268 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -265.236131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.236131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.817135 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.515 local terms energy: -78.391023 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.581 (S_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: -238.212657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.212657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.610314 (E_RNA) where: Base-Base interactions energy: -165.283 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.005 local terms energy: -74.322594 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -161.057879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.057879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.678523 (E_RNA) where: Base-Base interactions energy: -106.051 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.215 local terms energy: -57.412177 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -121.754076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.662685 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -34.073 Base-Backbone interact. energy: 0.144 local terms energy: -68.187532 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 14.909 (S_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: -209.482864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.482864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.181432 (E_RNA) where: Base-Base interactions energy: -132.876 where: short stacking energy: -62.233 Base-Backbone interact. energy: -0.292 local terms energy: -82.013673 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 5.699 (S_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: 4 Temperature: 0.900000 Total energy: -293.767898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.085407 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.004 local terms energy: -91.665747 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -255.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.185641 (E_RNA) where: Base-Base interactions energy: -173.725 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.245 local terms energy: -81.215516 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -18.399 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -244.795872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.795872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.210167 (E_RNA) where: Base-Base interactions energy: -162.376 where: short stacking energy: -67.068 Base-Backbone interact. energy: -0.018 local terms energy: -84.816683 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 2.414 (S_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: -218.339874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.339874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.817924 (E_RNA) where: Base-Base interactions energy: -141.271 where: short stacking energy: -52.116 Base-Backbone interact. energy: -0.202 local terms energy: -80.344172 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 3.478 (S_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: -261.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.740783 (E_RNA) where: Base-Base interactions energy: -174.143 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.387 local terms energy: -87.210462 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.458 (S_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: -285.640375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.640375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.736452 (E_RNA) where: Base-Base interactions energy: -196.035 where: short stacking energy: -75.053 Base-Backbone interact. energy: -0.057 local terms energy: -89.644635 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -272.533614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.713115 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -77.307 Base-Backbone interact. energy: 0.225 local terms energy: -85.608572 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -190.511430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.963726 (E_RNA) where: Base-Base interactions energy: -123.519 where: short stacking energy: -48.790 Base-Backbone interact. energy: -1.554 local terms energy: -69.891097 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 4.452 (S_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: 4 Temperature: 1.300000 Total energy: -209.633351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.633351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.263187 (E_RNA) where: Base-Base interactions energy: -147.003 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.048 local terms energy: -67.212628 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 4.630 (S_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: 4 Temperature: 1.350000 Total energy: -160.581402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.581402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.381484 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -42.482 Base-Backbone interact. energy: 1.629 local terms energy: -50.054406 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 11.800 (S_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: 5 Temperature: 0.900000 Total energy: -295.793907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.793907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.881052 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.996 local terms energy: -90.832117 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -262.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.844128 (E_RNA) where: Base-Base interactions energy: -190.399 where: short stacking energy: -70.682 Base-Backbone interact. energy: 1.158 local terms energy: -73.602755 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -17.203 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: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -261.822687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.822687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.404347 (E_RNA) where: Base-Base interactions energy: -179.684 where: short stacking energy: -74.453 Base-Backbone interact. energy: 0.865 local terms energy: -84.585535 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 1.582 (S_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: -286.575760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.575760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.609845 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.506 local terms energy: -90.376903 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -203.666713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.527678 (E_RNA) where: Base-Base interactions energy: -142.464 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.959 local terms energy: -63.105141 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -285.519679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.519679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.757066 (E_RNA) where: Base-Base interactions energy: -196.557 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.194 local terms energy: -89.006057 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -282.367801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.367801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.620793 (E_RNA) where: Base-Base interactions energy: -197.039 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.014 local terms energy: -85.568440 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -215.675487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.675487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.401048 (E_RNA) where: Base-Base interactions energy: -145.601 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.001 local terms energy: -70.799532 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -185.370334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.370334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.810837 (E_RNA) where: Base-Base interactions energy: -125.578 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.262 local terms energy: -66.970608 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 7.441 (S_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: 5 Temperature: 1.350000 Total energy: -190.113702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.849616 (E_RNA) where: Base-Base interactions energy: -139.510 where: short stacking energy: -51.417 Base-Backbone interact. energy: 0.115 local terms energy: -55.454192 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -273.393053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.393053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.507994 (E_RNA) where: Base-Base interactions energy: -189.628 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.055 local terms energy: -83.825011 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -295.848177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.848177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.881154 (E_RNA) where: Base-Base interactions energy: -207.215 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.004 local terms energy: -88.661198 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -27.348 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: 6 Temperature: 1.000000 Total energy: -289.554891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.554891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.690486 (E_RNA) where: Base-Base interactions energy: -199.196 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.054 local terms energy: -90.440267 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.509 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -268.968440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.968440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.476132 (E_RNA) where: Base-Base interactions energy: -181.844 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.057 local terms energy: -87.575318 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -283.615113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.615113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038022 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.141 local terms energy: -93.014248 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -207.213641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.213641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.005369 (E_RNA) where: Base-Base interactions energy: -146.880 where: short stacking energy: -54.777 Base-Backbone interact. energy: 1.157 local terms energy: -65.282531 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 3.792 (S_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: 6 Temperature: 1.200000 Total energy: -270.908222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.225827 (E_RNA) where: Base-Base interactions energy: -189.922 where: short stacking energy: -80.352 Base-Backbone interact. energy: -0.469 local terms energy: -80.834693 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -233.699518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.699518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.153059 (E_RNA) where: Base-Base interactions energy: -156.373 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.103 local terms energy: -77.676627 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -195.213667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.213667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069321 (E_RNA) where: Base-Base interactions energy: -129.072 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.212 local terms energy: -73.785424 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 7.856 (S_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: 6 Temperature: 1.350000 Total energy: -208.666082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.666082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.144964 (E_RNA) where: Base-Base interactions energy: -145.184 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.262 local terms energy: -65.699424 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -293.600697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.600697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.082327 (E_RNA) where: Base-Base interactions energy: -198.908 where: short stacking energy: -87.178 Base-Backbone interact. energy: -0.004 local terms energy: -95.170351 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.482 (S_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: -298.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.660158 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.003 local terms energy: -94.015581 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -289.155063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.155063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.494435 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -89.196 Base-Backbone interact. energy: 0.002 local terms energy: -86.001637 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -289.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.143530 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.241 local terms energy: -83.043217 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -25.992 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -286.520723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.520723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.555899 (E_RNA) where: Base-Base interactions energy: -197.006 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.003 local terms energy: -89.546944 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -280.607914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.607914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.779123 (E_RNA) where: Base-Base interactions energy: -198.983 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.004 local terms energy: -81.792512 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -23.443 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -186.184939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.184939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.503523 (E_RNA) where: Base-Base interactions energy: -131.891 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.299 local terms energy: -56.313733 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -269.963109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.963109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159188 (E_RNA) where: Base-Base interactions energy: -190.894 where: short stacking energy: -79.595 Base-Backbone interact. energy: 0.129 local terms energy: -79.394183 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -256.873848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.552724 (E_RNA) where: Base-Base interactions energy: -179.346 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.248 local terms energy: -77.958686 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.679 (S_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: 7 Temperature: 1.350000 Total energy: -207.629595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.629595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020554 (E_RNA) where: Base-Base interactions energy: -141.662 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.053 local terms energy: -73.304933 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 7.391 (S_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: 8 Temperature: 0.900000 Total energy: -299.325258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.325258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.331544 (E_RNA) where: Base-Base interactions energy: -209.561 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.412 local terms energy: -89.358356 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -28.351 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: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -303.500148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792211 (E_RNA) where: Base-Base interactions energy: -206.998 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.105 local terms energy: -96.689185 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -291.313199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.313199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.636715 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.003 local terms energy: -89.395984 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -294.501216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.501216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.584985 (E_RNA) where: Base-Base interactions energy: -195.948 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.000 local terms energy: -98.637174 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -289.886027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.079529 (E_RNA) where: Base-Base interactions energy: -204.155 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.466 local terms energy: -85.458692 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -278.685163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.806422 (E_RNA) where: Base-Base interactions energy: -191.154 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.114 local terms energy: -87.538311 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -288.357057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.357057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.469658 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.001 local terms energy: -88.421086 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -233.507912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.507912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.640809 (E_RNA) where: Base-Base interactions energy: -155.227 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.148 local terms energy: -78.266130 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -268.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076830 (E_RNA) where: Base-Base interactions energy: -192.460 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.001 local terms energy: -75.615161 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -24.213 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -223.705937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.705937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.142289 (E_RNA) where: Base-Base interactions energy: -152.345 where: short stacking energy: -67.033 Base-Backbone interact. energy: -0.218 local terms energy: -76.579280 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 5.436 (S_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: 9 Temperature: 0.900000 Total energy: -304.750272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.750272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.833818 (E_RNA) where: Base-Base interactions energy: -211.825 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.051 local terms energy: -92.958492 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -294.235551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.435013 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.282 local terms energy: -91.233093 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -27.460 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -294.454109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.454109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.532433 (E_RNA) where: Base-Base interactions energy: -198.699 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.057 local terms energy: -95.775736 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -294.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.928505 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.004 local terms energy: -88.994120 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -289.781607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.781607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.823568 (E_RNA) where: Base-Base interactions energy: -194.973 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.005 local terms energy: -94.845866 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -26.728 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: 9 Temperature: 1.150000 Total energy: -276.590677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.590677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.203593 (E_RNA) where: Base-Base interactions energy: -195.969 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.334 local terms energy: -80.900804 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.613 (S_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: 9 Temperature: 1.200000 Total energy: -281.769897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.769897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.434754 (E_RNA) where: Base-Base interactions energy: -190.409 where: short stacking energy: -80.222 Base-Backbone interact. energy: -1.012 local terms energy: -91.013318 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -266.442320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.442320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.537358 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.008 local terms energy: -74.251042 where: bonds (distance) C4'-P energy: -8.636 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -216.336479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.336479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.526003 (E_RNA) where: Base-Base interactions energy: -155.244 where: short stacking energy: -64.738 Base-Backbone interact. energy: -0.049 local terms energy: -61.232634 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -13.931 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -231.311635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.311635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.114493 (E_RNA) where: Base-Base interactions energy: -161.431 where: short stacking energy: -62.458 Base-Backbone interact. energy: -0.193 local terms energy: -71.490224 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -306.977521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.977521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.993386 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -90.623 Base-Backbone interact. energy: -0.150 local terms energy: -96.001151 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -302.492263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.492263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906471 (E_RNA) where: Base-Base interactions energy: -211.547 where: short stacking energy: -89.062 Base-Backbone interact. energy: -0.007 local terms energy: -91.352324 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.414 (S_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: 10 Temperature: 1.000000 Total energy: -290.705470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.705470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.774208 (E_RNA) where: Base-Base interactions energy: -199.203 where: short stacking energy: -87.138 Base-Backbone interact. energy: 0.101 local terms energy: -91.671689 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -293.303470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.303470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.640863 (E_RNA) where: Base-Base interactions energy: -204.346 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.001 local terms energy: -89.293717 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -272.292000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.292000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.606440 (E_RNA) where: Base-Base interactions energy: -189.934 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.113 local terms energy: -82.559532 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -284.189426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.189426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.231491 (E_RNA) where: Base-Base interactions energy: -198.055 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.038 local terms energy: -86.138239 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -277.848571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.848571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.355677 (E_RNA) where: Base-Base interactions energy: -191.594 where: short stacking energy: -80.162 Base-Backbone interact. energy: -0.174 local terms energy: -86.588379 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.507 (S_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: 10 Temperature: 1.250000 Total energy: -236.680531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.680531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.403509 (E_RNA) where: Base-Base interactions energy: -164.806 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.001 local terms energy: -73.595809 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 1.723 (S_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: -269.447694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.447694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.839925 (E_RNA) where: Base-Base interactions energy: -183.260 where: short stacking energy: -81.311 Base-Backbone interact. energy: -0.005 local terms energy: -86.575737 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -226.381000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.381000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.181109 (E_RNA) where: Base-Base interactions energy: -153.047 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.998 local terms energy: -74.135773 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -302.287377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.287377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.565175 (E_RNA) where: Base-Base interactions energy: -210.434 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.005 local terms energy: -92.126477 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -295.077413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.077413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.283278 (E_RNA) where: Base-Base interactions energy: -205.416 where: short stacking energy: -86.721 Base-Backbone interact. energy: -0.004 local terms energy: -89.863416 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -26.267 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -296.118236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.118236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.689518 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -90.220 Base-Backbone interact. energy: -0.060 local terms energy: -97.528100 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -286.795347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.795347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.891159 (E_RNA) where: Base-Base interactions energy: -196.243 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.045 local terms energy: -90.603747 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -25.157 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: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -288.114214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.114214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.260405 (E_RNA) where: Base-Base interactions energy: -196.830 where: short stacking energy: -84.917 Base-Backbone interact. energy: -0.044 local terms energy: -91.387058 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -25.560 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: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -282.147064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.147064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.330463 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -84.253 Base-Backbone interact. energy: 2.983 local terms energy: -86.590914 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -24.682 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -277.405328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.405328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.603077 (E_RNA) where: Base-Base interactions energy: -198.787 where: short stacking energy: -86.042 Base-Backbone interact. energy: -0.124 local terms energy: -78.692805 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -9.447 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -279.597770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.597770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.617657 (E_RNA) where: Base-Base interactions energy: -186.969 where: short stacking energy: -76.948 Base-Backbone interact. energy: -0.002 local terms energy: -92.646172 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -234.677824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.677824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.344939 (E_RNA) where: Base-Base interactions energy: -169.884 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.817 local terms energy: -64.644324 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -10.638 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -241.770083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.770083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.410660 (E_RNA) where: Base-Base interactions energy: -166.693 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.129 local terms energy: -75.588305 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.641 (S_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: 12 Temperature: 0.900000 Total energy: -301.029333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.265508 (E_RNA) where: Base-Base interactions energy: -205.303 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.122 local terms energy: -95.840304 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -297.951569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.951569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.094896 (E_RNA) where: Base-Base interactions energy: -203.406 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.073 local terms energy: -94.616015 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -25.489 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: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -302.683186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.683186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.101916 (E_RNA) where: Base-Base interactions energy: -205.787 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.337 local terms energy: -96.977314 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.419 (S_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: 12 Temperature: 1.050000 Total energy: -283.093008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.093008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.317504 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -81.229 Base-Backbone interact. energy: -0.006 local terms energy: -90.015250 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -25.428 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: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -282.872322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.067968 (E_RNA) where: Base-Base interactions energy: -198.838 where: short stacking energy: -85.050 Base-Backbone interact. energy: -0.001 local terms energy: -84.229270 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -286.248887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.248887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.404909 (E_RNA) where: Base-Base interactions energy: -201.238 where: short stacking energy: -85.795 Base-Backbone interact. energy: 0.196 local terms energy: -85.363088 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -268.061372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.061372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.913312 (E_RNA) where: Base-Base interactions energy: -188.215 where: short stacking energy: -77.492 Base-Backbone interact. energy: -0.575 local terms energy: -80.123110 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.852 (S_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: 12 Temperature: 1.250000 Total energy: -274.044225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.044225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.267545 (E_RNA) where: Base-Base interactions energy: -189.986 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.002 local terms energy: -84.279765 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -263.730110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.730110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.893625 (E_RNA) where: Base-Base interactions energy: -187.660 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.025 local terms energy: -76.208630 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -24.148 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -261.063662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.063662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.227524 (E_RNA) where: Base-Base interactions energy: -180.874 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.031 local terms energy: -80.322716 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -26.865 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: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -303.044505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.044505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199670 (E_RNA) where: Base-Base interactions energy: -203.955 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.335 local terms energy: -98.909579 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -27.851 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -301.570298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.570298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.789190 (E_RNA) where: Base-Base interactions energy: -207.477 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.416 local terms energy: -93.896502 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.219 (S_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: 13 Temperature: 1.000000 Total energy: -291.271783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.271783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482323 (E_RNA) where: Base-Base interactions energy: -199.538 where: short stacking energy: -85.876 Base-Backbone interact. energy: 0.217 local terms energy: -92.161290 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -26.510 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: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -292.790584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.790584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.937361 (E_RNA) where: Base-Base interactions energy: -201.960 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.179 local terms energy: -90.798363 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -28.109 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: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -281.676252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.676252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.106706 (E_RNA) where: Base-Base interactions energy: -199.385 where: short stacking energy: -86.954 Base-Backbone interact. energy: -0.579 local terms energy: -82.142379 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -278.741331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.741331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.170232 (E_RNA) where: Base-Base interactions energy: -185.305 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.086 local terms energy: -93.778983 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -284.139517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.139517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.343308 (E_RNA) where: Base-Base interactions energy: -187.745 where: short stacking energy: -81.312 Base-Backbone interact. energy: -0.302 local terms energy: -96.295585 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -273.809631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.809631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.195673 (E_RNA) where: Base-Base interactions energy: -192.698 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.614 local terms energy: -80.883284 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.386 (S_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: 13 Temperature: 1.300000 Total energy: -263.748832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.748832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.240989 (E_RNA) where: Base-Base interactions energy: -181.016 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.014 local terms energy: -83.210776 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.492 (S_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: -256.186804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.186804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.492814 (E_RNA) where: Base-Base interactions energy: -175.855 where: short stacking energy: -76.638 Base-Backbone interact. energy: -0.258 local terms energy: -80.380084 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -26.260 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: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -300.118946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.118946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.400086 (E_RNA) where: Base-Base interactions energy: -204.686 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.090 local terms energy: -95.624182 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -25.932 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -297.683306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.683306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.726089 (E_RNA) where: Base-Base interactions energy: -204.442 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.949 local terms energy: -92.334967 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -295.248035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.305456 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -82.465 Base-Backbone interact. energy: -0.775 local terms energy: -95.171377 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -27.599 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -294.834581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.834581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.979549 (E_RNA) where: Base-Base interactions energy: -195.476 where: short stacking energy: -84.553 Base-Backbone interact. energy: -0.449 local terms energy: -99.055058 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -283.402574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.402574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.877434 (E_RNA) where: Base-Base interactions energy: -199.314 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.629 local terms energy: -83.934658 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.475 (S_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: 14 Temperature: 1.150000 Total energy: -279.625182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.625182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.817330 (E_RNA) where: Base-Base interactions energy: -191.325 where: short stacking energy: -82.088 Base-Backbone interact. energy: -0.631 local terms energy: -87.861418 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -24.972 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -284.181187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.181187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.305349 (E_RNA) where: Base-Base interactions energy: -192.162 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.240 local terms energy: -91.903269 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -269.833308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.833308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.808946 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.040 local terms energy: -82.943325 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.976 (S_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: -266.323957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.323957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.342024 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -83.505 Base-Backbone interact. energy: -0.034 local terms energy: -75.385656 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -257.865423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.947004 (E_RNA) where: Base-Base interactions energy: -179.076 where: short stacking energy: -73.720 Base-Backbone interact. energy: 0.028 local terms energy: -78.899038 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -303.510129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.510129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.620612 (E_RNA) where: Base-Base interactions energy: -208.651 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.095 local terms energy: -94.874428 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -300.097629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.263982 (E_RNA) where: Base-Base interactions energy: -207.479 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.044 local terms energy: -92.740932 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -291.943461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.095871 (E_RNA) where: Base-Base interactions energy: -199.291 where: short stacking energy: -82.225 Base-Backbone interact. energy: -0.145 local terms energy: -92.660122 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -289.284500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.423118 (E_RNA) where: Base-Base interactions energy: -194.180 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.004 local terms energy: -95.239062 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -286.306367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.306367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.369838 (E_RNA) where: Base-Base interactions energy: -200.188 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.005 local terms energy: -86.176844 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -286.608096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.608096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.667807 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.573 local terms energy: -88.671545 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -281.608811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.608811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662152 (E_RNA) where: Base-Base interactions energy: -185.418 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.112 local terms energy: -96.131943 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -274.627493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.627493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.849576 (E_RNA) where: Base-Base interactions energy: -195.231 where: short stacking energy: -82.282 Base-Backbone interact. energy: 0.637 local terms energy: -80.255402 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -9.697 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -22.294 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -277.047842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.047842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.253896 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -81.107 Base-Backbone interact. energy: -0.018 local terms energy: -81.492168 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -240.297519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.297519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.632818 (E_RNA) where: Base-Base interactions energy: -166.092 where: short stacking energy: -69.785 Base-Backbone interact. energy: -0.174 local terms energy: -74.366449 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -303.222348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.222348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.236586 (E_RNA) where: Base-Base interactions energy: -211.303 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.010 local terms energy: -91.924366 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -24.958 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: 16 Temperature: 0.950000 Total energy: -297.670250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.670250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.870485 (E_RNA) where: Base-Base interactions energy: -205.962 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.332 local terms energy: -91.576844 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.200 (S_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: 16 Temperature: 1.000000 Total energy: -295.248369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.300429 (E_RNA) where: Base-Base interactions energy: -202.354 where: short stacking energy: -90.689 Base-Backbone interact. energy: -0.112 local terms energy: -92.834597 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -289.201273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.201273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.484311 (E_RNA) where: Base-Base interactions energy: -199.015 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.103 local terms energy: -90.366173 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -283.111874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.111874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.241102 (E_RNA) where: Base-Base interactions energy: -191.242 where: short stacking energy: -74.253 Base-Backbone interact. energy: -0.077 local terms energy: -91.921855 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -24.702 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -284.751146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.751146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.970878 (E_RNA) where: Base-Base interactions energy: -187.093 where: short stacking energy: -74.931 Base-Backbone interact. energy: -1.003 local terms energy: -96.875040 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.220 (S_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: -279.729528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.729528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.069191 (E_RNA) where: Base-Base interactions energy: -195.295 where: short stacking energy: -86.006 Base-Backbone interact. energy: -0.001 local terms energy: -84.773063 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -8.388 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -269.327180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.934507 (E_RNA) where: Base-Base interactions energy: -190.686 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.281 local terms energy: -78.967561 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -256.954882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.954882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.283082 (E_RNA) where: Base-Base interactions energy: -189.886 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.020 local terms energy: -67.376848 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -7.996 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.328 (S_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: 16 Temperature: 1.350000 Total energy: -269.438347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.438347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.709955 (E_RNA) where: Base-Base interactions energy: -184.546 where: short stacking energy: -80.960 Base-Backbone interact. energy: 0.521 local terms energy: -85.685465 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -301.031845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.031845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.152024 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.003 local terms energy: -88.541148 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -26.802 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -297.658240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.658240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.174221 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.176 local terms energy: -93.277186 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.516 (S_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: 17 Temperature: 1.000000 Total energy: -293.157423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.157423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.503212 (E_RNA) where: Base-Base interactions energy: -199.733 where: short stacking energy: -85.143 Base-Backbone interact. energy: -0.408 local terms energy: -93.362935 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.346 (S_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: 17 Temperature: 1.050000 Total energy: -292.116998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.116998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.173173 (E_RNA) where: Base-Base interactions energy: -202.551 where: short stacking energy: -87.260 Base-Backbone interact. energy: -0.036 local terms energy: -89.585902 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -282.356179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.356179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.455827 (E_RNA) where: Base-Base interactions energy: -197.470 where: short stacking energy: -86.877 Base-Backbone interact. energy: -0.002 local terms energy: -84.983848 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -279.512630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.512630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.552552 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.097 local terms energy: -83.265613 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -285.679820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.679820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.989996 (E_RNA) where: Base-Base interactions energy: -192.572 where: short stacking energy: -82.044 Base-Backbone interact. energy: -0.066 local terms energy: -93.351645 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -265.075943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.075943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.259817 (E_RNA) where: Base-Base interactions energy: -185.516 where: short stacking energy: -75.719 Base-Backbone interact. energy: -0.107 local terms energy: -79.636990 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -267.771891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.771891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.161372 (E_RNA) where: Base-Base interactions energy: -187.330 where: short stacking energy: -72.661 Base-Backbone interact. energy: -0.674 local terms energy: -80.157867 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.389 (S_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: 17 Temperature: 1.350000 Total energy: -268.337858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.337858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.348013 (E_RNA) where: Base-Base interactions energy: -193.578 where: short stacking energy: -77.606 Base-Backbone interact. energy: -0.008 local terms energy: -74.761791 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -304.542934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.542934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.573902 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.101 local terms energy: -96.012526 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -28.503 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -297.462846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.462846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.462846 (E_RNA) where: Base-Base interactions energy: -204.862 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.005 local terms energy: -92.595702 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -294.947201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.947201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.002792 (E_RNA) where: Base-Base interactions energy: -197.319 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.002 local terms energy: -97.681233 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -27.824 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -292.105132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.223186 (E_RNA) where: Base-Base interactions energy: -203.989 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.555 local terms energy: -87.679598 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -27.984 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: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -285.251729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.251729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.726204 (E_RNA) where: Base-Base interactions energy: -196.575 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.046 local terms energy: -89.105831 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.474 (S_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: 18 Temperature: 1.150000 Total energy: -287.060404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.060404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.144367 (E_RNA) where: Base-Base interactions energy: -191.822 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.002 local terms energy: -95.321268 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -279.454327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.454327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.780689 (E_RNA) where: Base-Base interactions energy: -188.607 where: short stacking energy: -81.016 Base-Backbone interact. energy: 0.689 local terms energy: -91.862739 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.326 (S_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: 18 Temperature: 1.250000 Total energy: -263.917735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.917735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.247566 (E_RNA) where: Base-Base interactions energy: -177.288 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.137 local terms energy: -86.822341 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -265.920316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.920316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.118987 (E_RNA) where: Base-Base interactions energy: -176.438 where: short stacking energy: -73.345 Base-Backbone interact. energy: -0.655 local terms energy: -89.026364 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -246.109444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.109444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.109703 (E_RNA) where: Base-Base interactions energy: -177.103 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.849 local terms energy: -68.157219 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -8.321 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -20.535 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -309.227038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.227038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.520964 (E_RNA) where: Base-Base interactions energy: -214.457 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.001 local terms energy: -95.062473 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -29.146 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -293.277807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.277807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.442160 (E_RNA) where: Base-Base interactions energy: -198.284 where: short stacking energy: -82.958 Base-Backbone interact. energy: -0.639 local terms energy: -94.519177 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -27.149 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -294.035615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.035615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.316048 (E_RNA) where: Base-Base interactions energy: -205.404 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.004 local terms energy: -88.908246 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -290.908005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.007910 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.129 local terms energy: -90.528851 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -288.507528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.507528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.731712 (E_RNA) where: Base-Base interactions energy: -202.402 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.004 local terms energy: -86.326410 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -24.262 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -292.955055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.955055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125728 (E_RNA) where: Base-Base interactions energy: -200.677 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.007 local terms energy: -92.441941 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -27.008 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -287.514745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.514745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.631007 (E_RNA) where: Base-Base interactions energy: -202.730 where: short stacking energy: -92.091 Base-Backbone interact. energy: 0.436 local terms energy: -85.336448 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -274.513210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.513210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.541255 (E_RNA) where: Base-Base interactions energy: -195.008 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.211 local terms energy: -79.322126 where: bonds (distance) C4'-P energy: -5.258 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -28.741 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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -260.634306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.634306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.904669 (E_RNA) where: Base-Base interactions energy: -179.569 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.001 local terms energy: -81.334637 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.270 (S_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: -244.592290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.846761 (E_RNA) where: Base-Base interactions energy: -162.429 where: short stacking energy: -62.535 Base-Backbone interact. energy: -0.298 local terms energy: -82.119074 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -303.016703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.016703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.140285 (E_RNA) where: Base-Base interactions energy: -211.882 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.000 local terms energy: -91.258128 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -27.566 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -292.529836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.529836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.753162 (E_RNA) where: Base-Base interactions energy: -201.114 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.656 local terms energy: -90.982801 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -301.432593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.432593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.629649 (E_RNA) where: Base-Base interactions energy: -202.794 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.006 local terms energy: -98.829680 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -291.360084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.360084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.578645 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -81.196 Base-Backbone interact. energy: -0.576 local terms energy: -88.718119 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.219 (S_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: 20 Temperature: 1.100000 Total energy: -291.478194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.627244 (E_RNA) where: Base-Base interactions energy: -201.897 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.271 local terms energy: -89.459326 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -278.937721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.937721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.217267 (E_RNA) where: Base-Base interactions energy: -187.098 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.003 local terms energy: -92.115862 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -275.945469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.155544 (E_RNA) where: Base-Base interactions energy: -192.519 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.590 local terms energy: -83.046782 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.210 (S_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: 20 Temperature: 1.250000 Total energy: -271.190349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.190349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.378090 (E_RNA) where: Base-Base interactions energy: -186.799 where: short stacking energy: -73.176 Base-Backbone interact. energy: -0.391 local terms energy: -84.187448 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -230.806862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.806862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.971524 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -70.298 Base-Backbone interact. energy: 0.048 local terms energy: -79.405684 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 1.165 (S_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: 20 Temperature: 1.350000 Total energy: -263.208541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.208541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.617414 (E_RNA) where: Base-Base interactions energy: -182.224 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.002 local terms energy: -81.390570 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -25.765 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: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -300.777388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.777388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.012233 (E_RNA) where: Base-Base interactions energy: -204.829 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.001 local terms energy: -96.182528 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -297.033231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.033231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.404743 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -86.299 Base-Backbone interact. energy: -0.282 local terms energy: -101.236204 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -293.209193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.209193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.360015 (E_RNA) where: Base-Base interactions energy: -208.734 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.274 local terms energy: -84.352171 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -26.190 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -292.985948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.985948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.095915 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.066 local terms energy: -93.679875 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -290.019548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.019548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.289701 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.005 local terms energy: -89.565538 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.270 (S_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: 21 Temperature: 1.150000 Total energy: -277.755337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.755337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.897849 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -89.454 Base-Backbone interact. energy: -0.033 local terms energy: -80.077767 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -27.373 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -278.771123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.771123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.948329 (E_RNA) where: Base-Base interactions energy: -195.649 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.069 local terms energy: -83.230261 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -275.335063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.335063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.546910 (E_RNA) where: Base-Base interactions energy: -190.618 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.824 local terms energy: -84.104559 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -265.709905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.709905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.126948 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.103 local terms energy: -82.327911 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.417 (S_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: 21 Temperature: 1.350000 Total energy: -252.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.318408 (E_RNA) where: Base-Base interactions energy: -163.425 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.636 local terms energy: -88.257922 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.210 (S_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: 22 Temperature: 0.900000 Total energy: -300.942856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.942856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.019884 (E_RNA) where: Base-Base interactions energy: -204.181 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.614 local terms energy: -96.225326 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -299.536116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.536116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.664238 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -82.132 Base-Backbone interact. energy: -0.460 local terms energy: -98.113206 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -28.844 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: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -295.234647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.234647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.341987 (E_RNA) where: Base-Base interactions energy: -200.587 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.329 local terms energy: -94.425847 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -293.578523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.578523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.961825 (E_RNA) where: Base-Base interactions energy: -199.445 where: short stacking energy: -85.721 Base-Backbone interact. energy: 0.778 local terms energy: -95.294641 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -280.369900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.369900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.442193 (E_RNA) where: Base-Base interactions energy: -195.675 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.000 local terms energy: -84.766820 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -27.088 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -281.864039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.864039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.555909 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.707 local terms energy: -89.195088 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.692 (S_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: 22 Temperature: 1.200000 Total energy: -276.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.083490 (E_RNA) where: Base-Base interactions energy: -189.493 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.114 local terms energy: -87.475994 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.364 (S_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: 22 Temperature: 1.250000 Total energy: -263.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.532079 (E_RNA) where: Base-Base interactions energy: -177.179 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.007 local terms energy: -86.346641 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -24.868 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -232.509284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.038367 (E_RNA) where: Base-Base interactions energy: -160.686 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.011 local terms energy: -72.341380 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.529 (S_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: 22 Temperature: 1.350000 Total energy: -261.219971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.219971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.461298 (E_RNA) where: Base-Base interactions energy: -188.380 where: short stacking energy: -76.537 Base-Backbone interact. energy: 1.060 local terms energy: -74.141100 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -301.789306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.789306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.805965 (E_RNA) where: Base-Base interactions energy: -203.723 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.098 local terms energy: -97.984811 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -296.888126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.888126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.054831 (E_RNA) where: Base-Base interactions energy: -207.700 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.147 local terms energy: -89.207864 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -294.786201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.786201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.029652 (E_RNA) where: Base-Base interactions energy: -207.727 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.009 local terms energy: -87.293620 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.243 (S_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: -295.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.740511 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.306 local terms energy: -96.197085 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.422 (S_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: 23 Temperature: 1.100000 Total energy: -288.498961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.498961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.559250 (E_RNA) where: Base-Base interactions energy: -196.315 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.003 local terms energy: -92.241582 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -27.858 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -281.191305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.191305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.457900 (E_RNA) where: Base-Base interactions energy: -191.311 where: short stacking energy: -76.654 Base-Backbone interact. energy: -0.710 local terms energy: -89.436506 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -283.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.130131 (E_RNA) where: Base-Base interactions energy: -198.267 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.044 local terms energy: -84.819480 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -273.862275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.862275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.049276 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -78.199 Base-Backbone interact. energy: 0.310 local terms energy: -87.374725 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -244.117784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.117784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.675182 (E_RNA) where: Base-Base interactions energy: -178.347 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.074 local terms energy: -66.254628 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.557 (S_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: 23 Temperature: 1.350000 Total energy: -265.758028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.758028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.944472 (E_RNA) where: Base-Base interactions energy: -180.549 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.002 local terms energy: -85.393353 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -310.387917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.487994 (E_RNA) where: Base-Base interactions energy: -213.849 where: short stacking energy: -95.343 Base-Backbone interact. energy: -0.001 local terms energy: -96.638196 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -26.754 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: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -298.388590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.388590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.622982 (E_RNA) where: Base-Base interactions energy: -208.378 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.035 local terms energy: -90.210225 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -296.037622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.037622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.076392 (E_RNA) where: Base-Base interactions energy: -205.450 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.087 local terms energy: -90.538895 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -27.780 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: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -289.144630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.144630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.768435 (E_RNA) where: Base-Base interactions energy: -198.169 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.178 local terms energy: -91.420871 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.624 (S_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: -290.923418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.923418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.990905 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -87.712 Base-Backbone interact. energy: 0.901 local terms energy: -83.807688 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -25.335 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: 24 Temperature: 1.150000 Total energy: -287.723044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.723044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.918175 (E_RNA) where: Base-Base interactions energy: -200.646 where: short stacking energy: -86.422 Base-Backbone interact. energy: 0.521 local terms energy: -87.792574 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -282.217094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.217094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.258245 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.693 local terms energy: -82.425578 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -276.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.618196 (E_RNA) where: Base-Base interactions energy: -185.751 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.011 local terms energy: -91.856271 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.647 (S_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: 24 Temperature: 1.300000 Total energy: -271.123630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.123630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.258455 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -77.328 Base-Backbone interact. energy: -0.765 local terms energy: -78.018521 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -21.587 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -246.714639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.714639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.031778 (E_RNA) where: Base-Base interactions energy: -171.417 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.029 local terms energy: -75.585909 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -299.375662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.375662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.554417 (E_RNA) where: Base-Base interactions energy: -207.963 where: short stacking energy: -88.986 Base-Backbone interact. energy: -0.029 local terms energy: -91.561852 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -300.110653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.110653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.114960 (E_RNA) where: Base-Base interactions energy: -202.531 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.065 local terms energy: -97.518979 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -27.656 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: 25 Temperature: 1.000000 Total energy: -298.622960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.622960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.662240 (E_RNA) where: Base-Base interactions energy: -208.234 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.033 local terms energy: -90.395438 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -290.532428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.532428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.606372 (E_RNA) where: Base-Base interactions energy: -202.124 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.158 local terms energy: -88.324251 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -27.655 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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -287.491399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.491399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.558783 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -80.484 Base-Backbone interact. energy: -0.258 local terms energy: -89.942634 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -24.263 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: 25 Temperature: 1.150000 Total energy: -282.115244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.115244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.220937 (E_RNA) where: Base-Base interactions energy: -197.106 where: short stacking energy: -85.651 Base-Backbone interact. energy: 0.263 local terms energy: -85.377577 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -25.560 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -285.844913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.844913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.093698 (E_RNA) where: Base-Base interactions energy: -200.169 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.243 local terms energy: -85.680834 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -276.589633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.589633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.022002 (E_RNA) where: Base-Base interactions energy: -188.037 where: short stacking energy: -76.205 Base-Backbone interact. energy: -0.739 local terms energy: -88.246287 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -270.748799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.748799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.247073 (E_RNA) where: Base-Base interactions energy: -195.348 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.004 local terms energy: -75.895275 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.498 (S_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: 25 Temperature: 1.350000 Total energy: -238.782770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.782770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.510529 (E_RNA) where: Base-Base interactions energy: -168.835 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.041 local terms energy: -70.635118 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.728 (S_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: -305.848332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.848332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.891984 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -91.142 Base-Backbone interact. energy: -0.787 local terms energy: -94.258476 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -26.110 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -299.693296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.762758 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.075 local terms energy: -99.131938 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -29.257 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: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -297.492554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.492554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.493623 (E_RNA) where: Base-Base interactions energy: -203.280 where: short stacking energy: -86.204 Base-Backbone interact. energy: -0.044 local terms energy: -94.169956 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -289.622951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.622951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.705291 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.310 local terms energy: -88.747697 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -293.807560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.807560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.116795 (E_RNA) where: Base-Base interactions energy: -202.460 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.002 local terms energy: -91.654564 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: 0.309 (S_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: 26 Temperature: 1.150000 Total energy: -279.847693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.847693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.205036 (E_RNA) where: Base-Base interactions energy: -195.664 where: short stacking energy: -86.487 Base-Backbone interact. energy: -0.027 local terms energy: -84.513994 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.357 (S_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: 26 Temperature: 1.200000 Total energy: -275.496493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.496493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.574960 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.387 local terms energy: -76.967744 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -23.170 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: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -267.412721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.412721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.460535 (E_RNA) where: Base-Base interactions energy: -180.189 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.588 local terms energy: -86.683689 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -25.391 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: 26 Temperature: 1.300000 Total energy: -276.024439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.024439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.464095 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -74.221 Base-Backbone interact. energy: -0.302 local terms energy: -88.498174 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.440 (S_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: 26 Temperature: 1.350000 Total energy: -224.707204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.707204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.932041 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.088 local terms energy: -66.277650 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -307.018922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.018922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.215091 (E_RNA) where: Base-Base interactions energy: -209.685 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.001 local terms energy: -97.529289 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -301.598437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.598437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.598465 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.397 local terms energy: -99.552203 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -300.125984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.125984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228898 (E_RNA) where: Base-Base interactions energy: -201.643 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.098 local terms energy: -98.487574 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -297.023349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.023349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.270120 (E_RNA) where: Base-Base interactions energy: -208.753 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.102 local terms energy: -88.415135 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -289.069909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.069909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.820420 (E_RNA) where: Base-Base interactions energy: -198.372 where: short stacking energy: -83.194 Base-Backbone interact. energy: -0.056 local terms energy: -91.391917 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.751 (S_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: 27 Temperature: 1.150000 Total energy: -284.114560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.114560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.119099 (E_RNA) where: Base-Base interactions energy: -186.749 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.007 local terms energy: -97.362287 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -282.955100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.955100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.976292 (E_RNA) where: Base-Base interactions energy: -204.262 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.498 local terms energy: -78.215667 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -272.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.902814 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.002 local terms energy: -81.071715 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -25.624 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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -281.388519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.388519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.637696 (E_RNA) where: Base-Base interactions energy: -193.214 where: short stacking energy: -83.348 Base-Backbone interact. energy: 0.126 local terms energy: -88.550403 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -269.112675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.112675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.480244 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -72.172 Base-Backbone interact. energy: 0.094 local terms energy: -89.631434 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -302.328763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.411999 (E_RNA) where: Base-Base interactions energy: -208.551 where: short stacking energy: -88.048 Base-Backbone interact. energy: -0.209 local terms energy: -93.652315 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -30.110 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -299.963767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.963767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.144740 (E_RNA) where: Base-Base interactions energy: -205.133 where: short stacking energy: -89.923 Base-Backbone interact. energy: -0.081 local terms energy: -94.930526 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -28.651 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: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -294.657347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.657347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.710724 (E_RNA) where: Base-Base interactions energy: -202.558 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.096 local terms energy: -92.056891 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -289.955274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.955274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.103709 (E_RNA) where: Base-Base interactions energy: -198.477 where: short stacking energy: -84.172 Base-Backbone interact. energy: -0.003 local terms energy: -91.623537 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -26.120 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -283.192710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.192710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.326116 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.380 local terms energy: -82.639380 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -283.778330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.942011 (E_RNA) where: Base-Base interactions energy: -196.186 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.081 local terms energy: -87.675535 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -25.138 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -281.308139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.308139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.470008 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.332 local terms energy: -81.731508 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -278.654471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.654471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.764586 (E_RNA) where: Base-Base interactions energy: -192.118 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.000 local terms energy: -86.646389 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -263.534954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.534954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.956108 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -80.298 Base-Backbone interact. energy: -0.230 local terms energy: -74.436661 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -258.758404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.758404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536234 (E_RNA) where: Base-Base interactions energy: -172.969 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.086 local terms energy: -86.481732 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -302.246678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.246678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.400492 (E_RNA) where: Base-Base interactions energy: -209.330 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.739 local terms energy: -92.331474 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -299.882891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.882891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.121082 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.413 local terms energy: -90.766715 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -27.689 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -295.798778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.798778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.848408 (E_RNA) where: Base-Base interactions energy: -205.719 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.003 local terms energy: -90.126960 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -28.867 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -287.456879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.456879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.636210 (E_RNA) where: Base-Base interactions energy: -195.653 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.044 local terms energy: -91.938800 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -287.612493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.612493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882566 (E_RNA) where: Base-Base interactions energy: -202.124 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.109 local terms energy: -85.649754 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.270 (S_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: 29 Temperature: 1.150000 Total energy: -281.834433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.834433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.929097 (E_RNA) where: Base-Base interactions energy: -194.641 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.378 local terms energy: -86.910066 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -26.159 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -280.333707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.333707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.624243 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -87.464 Base-Backbone interact. energy: -0.405 local terms energy: -77.150281 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -275.138363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.138363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.255278 (E_RNA) where: Base-Base interactions energy: -192.922 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.211 local terms energy: -82.121960 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -268.280486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.280486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.515781 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.058 local terms energy: -87.145443 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -264.859562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.859562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.241358 (E_RNA) where: Base-Base interactions energy: -179.052 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.100 local terms energy: -86.088565 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.382 (S_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: 30 Temperature: 0.900000 Total energy: -302.778830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.021244 (E_RNA) where: Base-Base interactions energy: -207.267 where: short stacking energy: -91.239 Base-Backbone interact. energy: 0.025 local terms energy: -95.778436 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -296.099098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.099098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301333 (E_RNA) where: Base-Base interactions energy: -199.891 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.099 local terms energy: -96.311126 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -26.865 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -297.228172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.228172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.348843 (E_RNA) where: Base-Base interactions energy: -200.894 where: short stacking energy: -86.530 Base-Backbone interact. energy: 1.560 local terms energy: -98.015601 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -290.283470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.283470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.331087 (E_RNA) where: Base-Base interactions energy: -200.093 where: short stacking energy: -89.926 Base-Backbone interact. energy: 0.801 local terms energy: -91.039124 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -24.387 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -280.494291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.494291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.751744 (E_RNA) where: Base-Base interactions energy: -196.744 where: short stacking energy: -78.266 Base-Backbone interact. energy: 0.235 local terms energy: -84.243652 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -280.876764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.876764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.216863 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.530 local terms energy: -80.840688 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -7.916 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -280.572698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.572698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.066496 (E_RNA) where: Base-Base interactions energy: -189.550 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.280 local terms energy: -91.236746 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -273.352416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.352416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.678137 (E_RNA) where: Base-Base interactions energy: -191.464 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.284 local terms energy: -81.929893 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.326 (S_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: -271.941955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.941955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.045854 (E_RNA) where: Base-Base interactions energy: -190.322 where: short stacking energy: -79.358 Base-Backbone interact. energy: -0.097 local terms energy: -81.626970 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -24.044 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: 30 Temperature: 1.350000 Total energy: -268.992266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.992266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.246082 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.011 local terms energy: -74.274952 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -298.703742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.703742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.785561 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -90.641 Base-Backbone interact. energy: 0.331 local terms energy: -93.354896 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -25.980 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -307.125534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.125534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.146144 (E_RNA) where: Base-Base interactions energy: -210.179 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.008 local terms energy: -96.959042 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -291.943396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.063488 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -91.142 Base-Backbone interact. energy: -0.122 local terms energy: -86.884873 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -26.981 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -294.076121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.076121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.558668 (E_RNA) where: Base-Base interactions energy: -203.267 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.004 local terms energy: -91.287937 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.483 (S_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: -288.618852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.618852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.972159 (E_RNA) where: Base-Base interactions energy: -194.237 where: short stacking energy: -83.275 Base-Backbone interact. energy: -0.786 local terms energy: -93.948680 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -282.481900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.481900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.691019 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.062 local terms energy: -85.321462 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -278.460780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.460780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.519551 (E_RNA) where: Base-Base interactions energy: -189.498 where: short stacking energy: -81.950 Base-Backbone interact. energy: -0.041 local terms energy: -88.980852 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -271.996558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.996558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.054614 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -84.615 Base-Backbone interact. energy: 0.437 local terms energy: -84.029836 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -219.091851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.091851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.380034 (E_RNA) where: Base-Base interactions energy: -146.089 where: short stacking energy: -60.248 Base-Backbone interact. energy: -0.318 local terms energy: -77.972645 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 5.288 (S_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: -223.538021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.538021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.540605 (E_RNA) where: Base-Base interactions energy: -152.346 where: short stacking energy: -62.223 Base-Backbone interact. energy: 0.623 local terms energy: -74.817541 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 3.003 (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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -304.856777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.856777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.076200 (E_RNA) where: Base-Base interactions energy: -206.842 where: short stacking energy: -91.976 Base-Backbone interact. energy: 0.278 local terms energy: -98.512366 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -297.544080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.544080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.872214 (E_RNA) where: Base-Base interactions energy: -205.382 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.054 local terms energy: -92.435568 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.328 (S_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: 32 Temperature: 1.000000 Total energy: -299.510276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.510276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.679522 (E_RNA) where: Base-Base interactions energy: -204.154 where: short stacking energy: -90.326 Base-Backbone interact. energy: -0.097 local terms energy: -95.428897 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -296.123365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.123365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.226575 (E_RNA) where: Base-Base interactions energy: -200.646 where: short stacking energy: -89.534 Base-Backbone interact. energy: -0.036 local terms energy: -95.544237 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -29.995 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: 32 Temperature: 1.100000 Total energy: -289.427606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.427606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.608484 (E_RNA) where: Base-Base interactions energy: -195.260 where: short stacking energy: -79.793 Base-Backbone interact. energy: -0.382 local terms energy: -93.967226 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -25.751 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -286.115116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.115116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.598375 (E_RNA) where: Base-Base interactions energy: -192.047 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.006 local terms energy: -94.544600 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.483 (S_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: 32 Temperature: 1.200000 Total energy: -282.752647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.752647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.788521 (E_RNA) where: Base-Base interactions energy: -200.786 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.003 local terms energy: -82.000152 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -22.802 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -283.796345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.796345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.940649 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.113 local terms energy: -89.238952 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -232.109948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.109948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.078470 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -72.572 Base-Backbone interact. energy: -0.097 local terms energy: -79.589496 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -260.088683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.088683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.890795 (E_RNA) where: Base-Base interactions energy: -179.819 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.057 local terms energy: -81.014916 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -300.986857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.060596 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.260 local terms energy: -98.054197 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -305.093561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.162150 (E_RNA) where: Base-Base interactions energy: -210.951 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.002 local terms energy: -94.209038 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -27.798 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -295.058507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.058507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.138613 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.757 local terms energy: -97.527790 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -26.273 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -287.353984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.353984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.403701 (E_RNA) where: Base-Base interactions energy: -196.674 where: short stacking energy: -83.286 Base-Backbone interact. energy: -0.002 local terms energy: -90.727178 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -288.189262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.189262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.267668 (E_RNA) where: Base-Base interactions energy: -196.612 where: short stacking energy: -83.357 Base-Backbone interact. energy: -0.002 local terms energy: -91.653835 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -282.711648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.711648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927658 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.004 local terms energy: -89.399389 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -279.350029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.350029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.600873 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.001 local terms energy: -85.878065 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -228.168737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.168737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.160110 (E_RNA) where: Base-Base interactions energy: -160.359 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.148 local terms energy: -70.653115 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 2.991 (S_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: 33 Temperature: 1.300000 Total energy: -266.256207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.256207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.538421 (E_RNA) where: Base-Base interactions energy: -181.348 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.002 local terms energy: -85.188217 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -275.760036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.760036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.020838 (E_RNA) where: Base-Base interactions energy: -189.210 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.099 local terms energy: -86.711241 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -298.844920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.844920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.975014 (E_RNA) where: Base-Base interactions energy: -203.029 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.674 local terms energy: -95.272277 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -23.069 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -293.315751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.315751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.496848 (E_RNA) where: Base-Base interactions energy: -205.154 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.002 local terms energy: -88.341700 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -25.324 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: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -293.147765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.147765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.400750 (E_RNA) where: Base-Base interactions energy: -200.820 where: short stacking energy: -85.210 Base-Backbone interact. energy: -0.110 local terms energy: -92.470466 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -287.935927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.267035 (E_RNA) where: Base-Base interactions energy: -193.229 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.006 local terms energy: -95.031363 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.331 (S_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: -283.246454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.246454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.426572 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.006 local terms energy: -82.101480 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -282.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.980868 (E_RNA) where: Base-Base interactions energy: -191.678 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.036 local terms energy: -91.266533 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -278.606223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.606223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.846915 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -78.831 Base-Backbone interact. energy: -0.079 local terms energy: -87.743184 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -247.970259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.970259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.377148 (E_RNA) where: Base-Base interactions energy: -176.514 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.087 local terms energy: -71.776994 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -11.146 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -276.653716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.653716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.747184 (E_RNA) where: Base-Base interactions energy: -189.455 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.004 local terms energy: -87.287954 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -23.232 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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -269.239327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.239327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.501212 (E_RNA) where: Base-Base interactions energy: -185.258 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.102 local terms energy: -84.141214 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -302.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.903673 (E_RNA) where: Base-Base interactions energy: -206.059 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.699 local terms energy: -96.145791 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -29.231 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -301.893822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.893822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.897734 (E_RNA) where: Base-Base interactions energy: -207.092 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.001 local terms energy: -94.805042 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -302.649974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.649974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.891807 (E_RNA) where: Base-Base interactions energy: -206.925 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.089 local terms energy: -95.878190 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -288.635443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.635443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.958791 (E_RNA) where: Base-Base interactions energy: -201.386 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.727 local terms energy: -86.846448 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -26.630 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -281.709348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.709348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099017 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.002 local terms energy: -87.812116 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.390 (S_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: 35 Temperature: 1.150000 Total energy: -281.652570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.652570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.670707 (E_RNA) where: Base-Base interactions energy: -193.117 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.002 local terms energy: -88.551833 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -282.384417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.384417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.638402 (E_RNA) where: Base-Base interactions energy: -198.213 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.004 local terms energy: -84.421002 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -273.553858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.553858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.048558 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -84.894 Base-Backbone interact. energy: -0.101 local terms energy: -84.827731 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -267.182751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.182751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.735967 (E_RNA) where: Base-Base interactions energy: -182.909 where: short stacking energy: -79.247 Base-Backbone interact. energy: -0.131 local terms energy: -84.696130 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.553 (S_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: 35 Temperature: 1.350000 Total energy: -272.506583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.506583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.078464 (E_RNA) where: Base-Base interactions energy: -192.409 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.086 local terms energy: -80.583347 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.572 (S_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: 36 Temperature: 0.900000 Total energy: -297.377680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.377680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.807284 (E_RNA) where: Base-Base interactions energy: -199.130 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.003 local terms energy: -98.673549 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.430 (S_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: 36 Temperature: 0.950000 Total energy: -297.275955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.275955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.577904 (E_RNA) where: Base-Base interactions energy: -209.678 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.012 local terms energy: -87.887482 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -291.954655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.954655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.045715 (E_RNA) where: Base-Base interactions energy: -209.109 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.002 local terms energy: -82.934230 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -293.248268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.248268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.403280 (E_RNA) where: Base-Base interactions energy: -202.818 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.267 local terms energy: -90.318512 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -27.482 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: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -287.328021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.328021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.511463 (E_RNA) where: Base-Base interactions energy: -192.371 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.094 local terms energy: -95.047221 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -23.689 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -288.780249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.780249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.054251 (E_RNA) where: Base-Base interactions energy: -196.102 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.115 local terms energy: -92.836886 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.274 (S_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: 36 Temperature: 1.200000 Total energy: -275.688745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.688745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.960849 (E_RNA) where: Base-Base interactions energy: -191.983 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.012 local terms energy: -83.966099 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -273.315022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.315022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.494716 (E_RNA) where: Base-Base interactions energy: -186.466 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.001 local terms energy: -87.027898 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -264.649609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.649609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.698025 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.109 local terms energy: -81.436284 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -265.166559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.166559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.950774 (E_RNA) where: Base-Base interactions energy: -193.023 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.001 local terms energy: -72.927226 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.784 (S_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: 37 Temperature: 0.900000 Total energy: -300.468133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.468133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.828434 (E_RNA) where: Base-Base interactions energy: -203.399 where: short stacking energy: -88.116 Base-Backbone interact. energy: 0.862 local terms energy: -98.291707 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.360 (S_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: 37 Temperature: 0.950000 Total energy: -296.461586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.461586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.791134 (E_RNA) where: Base-Base interactions energy: -201.529 where: short stacking energy: -86.646 Base-Backbone interact. energy: -0.001 local terms energy: -95.260953 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -284.562457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.562457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.624879 (E_RNA) where: Base-Base interactions energy: -197.740 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.010 local terms energy: -86.875463 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -287.862009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.862009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.284687 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.097 local terms energy: -90.891493 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.423 (S_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: -287.925925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.925925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.005641 (E_RNA) where: Base-Base interactions energy: -198.248 where: short stacking energy: -81.773 Base-Backbone interact. energy: -0.084 local terms energy: -89.673107 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -279.912953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.912953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.211416 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.078 local terms energy: -87.161588 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.298 (S_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: 37 Temperature: 1.200000 Total energy: -276.337779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.337779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.398866 (E_RNA) where: Base-Base interactions energy: -201.911 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.001 local terms energy: -74.487573 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -270.037661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.037661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.184060 (E_RNA) where: Base-Base interactions energy: -192.153 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.105 local terms energy: -77.925834 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -267.993838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.250915 (E_RNA) where: Base-Base interactions energy: -187.661 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.021 local terms energy: -80.568638 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -220.463198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.463198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.155748 (E_RNA) where: Base-Base interactions energy: -150.480 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.122 local terms energy: -71.553882 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 1.693 (S_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: 38 Temperature: 0.900000 Total energy: -295.271426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.271426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.420104 (E_RNA) where: Base-Base interactions energy: -202.607 where: short stacking energy: -90.201 Base-Backbone interact. energy: -0.576 local terms energy: -92.237354 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -297.821445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.821445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.954121 (E_RNA) where: Base-Base interactions energy: -208.395 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.469 local terms energy: -89.090438 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -289.968910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.968910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.997733 (E_RNA) where: Base-Base interactions energy: -201.192 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.165 local terms energy: -88.641441 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -295.580461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.580461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.920407 (E_RNA) where: Base-Base interactions energy: -201.642 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.246 local terms energy: -94.032636 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -283.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.289081 (E_RNA) where: Base-Base interactions energy: -205.495 where: short stacking energy: -93.505 Base-Backbone interact. energy: -0.002 local terms energy: -77.792223 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -282.311040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.311040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.330771 (E_RNA) where: Base-Base interactions energy: -195.984 where: short stacking energy: -79.343 Base-Backbone interact. energy: -0.006 local terms energy: -86.340406 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -22.991 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -279.859632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.374474 (E_RNA) where: Base-Base interactions energy: -189.736 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.579 local terms energy: -90.060117 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.515 (S_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: 38 Temperature: 1.250000 Total energy: -273.222360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.222360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.771399 (E_RNA) where: Base-Base interactions energy: -192.379 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.007 local terms energy: -81.385295 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -273.033027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.033027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.313690 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -77.701 Base-Backbone interact. energy: -0.707 local terms energy: -81.151473 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -271.990224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.990224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.281701 (E_RNA) where: Base-Base interactions energy: -186.614 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.077 local terms energy: -85.590328 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -300.478966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.478966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.488356 (E_RNA) where: Base-Base interactions energy: -202.883 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.003 local terms energy: -97.602205 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -25.096 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -294.197431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.197431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.259151 (E_RNA) where: Base-Base interactions energy: -199.514 where: short stacking energy: -85.682 Base-Backbone interact. energy: -0.705 local terms energy: -94.040516 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -289.910705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.910705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.932918 (E_RNA) where: Base-Base interactions energy: -195.089 where: short stacking energy: -82.442 Base-Backbone interact. energy: 0.258 local terms energy: -95.101811 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.588 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -291.498862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.498862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.626330 (E_RNA) where: Base-Base interactions energy: -198.999 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.096 local terms energy: -92.530415 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -28.219 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -283.989488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.989488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.217449 (E_RNA) where: Base-Base interactions energy: -195.098 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.003 local terms energy: -89.115841 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -296.153474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.153474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.405831 (E_RNA) where: Base-Base interactions energy: -201.515 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.280 local terms energy: -94.610205 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -274.810916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.850055 (E_RNA) where: Base-Base interactions energy: -188.591 where: short stacking energy: -75.988 Base-Backbone interact. energy: 0.073 local terms energy: -86.332054 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -26.878 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: 39 Temperature: 1.250000 Total energy: -276.110166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.110166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.293320 (E_RNA) where: Base-Base interactions energy: -188.769 where: short stacking energy: -78.047 Base-Backbone interact. energy: 0.255 local terms energy: -87.778723 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.678 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: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -272.222607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.222607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.488936 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.731 local terms energy: -82.045671 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -265.680120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.680120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.796932 (E_RNA) where: Base-Base interactions energy: -182.617 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.020 local terms energy: -83.159862 where: bonds (distance) C4'-P energy: -8.882 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.392 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -300.869424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.869424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.983674 (E_RNA) where: Base-Base interactions energy: -200.078 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.011 local terms energy: -100.894338 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -25.874 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -299.639672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.639672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.805521 (E_RNA) where: Base-Base interactions energy: -203.837 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.478 local terms energy: -95.490702 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -293.215664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.215664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.354218 (E_RNA) where: Base-Base interactions energy: -204.905 where: short stacking energy: -86.994 Base-Backbone interact. energy: -0.422 local terms energy: -88.026865 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -28.059 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -297.155740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.155740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.234777 (E_RNA) where: Base-Base interactions energy: -203.118 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.296 local terms energy: -93.820641 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -25.887 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -290.390788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.390788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.655580 (E_RNA) where: Base-Base interactions energy: -205.669 where: short stacking energy: -89.892 Base-Backbone interact. energy: -0.790 local terms energy: -84.196534 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -280.660338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.815846 (E_RNA) where: Base-Base interactions energy: -199.371 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.017 local terms energy: -81.427739 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -278.787050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.787050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.877358 (E_RNA) where: Base-Base interactions energy: -194.647 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.093 local terms energy: -84.137681 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -274.490370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.490370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.662571 (E_RNA) where: Base-Base interactions energy: -193.586 where: short stacking energy: -83.772 Base-Backbone interact. energy: -0.100 local terms energy: -80.976777 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -26.385 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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -276.133502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.133502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.322515 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.008 local terms energy: -81.355095 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -25.832 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: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -262.338478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.338478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.543764 (E_RNA) where: Base-Base interactions energy: -176.906 where: short stacking energy: -71.774 Base-Backbone interact. energy: -0.002 local terms energy: -85.635711 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -301.114315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.114315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.164640 (E_RNA) where: Base-Base interactions energy: -202.282 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.128 local terms energy: -98.754707 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -29.261 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -298.340926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.340926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.340926 (E_RNA) where: Base-Base interactions energy: -206.548 where: short stacking energy: -90.004 Base-Backbone interact. energy: -0.480 local terms energy: -91.313788 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -26.277 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -296.642391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.642391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.757500 (E_RNA) where: Base-Base interactions energy: -200.037 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.002 local terms energy: -96.718324 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -27.686 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: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -297.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.928161 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.240 local terms energy: -96.547436 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.344 (S_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: 41 Temperature: 1.100000 Total energy: -289.710743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.710743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.799838 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.199 local terms energy: -84.528522 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -285.724574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.746016 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.013 local terms energy: -85.472580 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -284.542523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.542523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.995547 (E_RNA) where: Base-Base interactions energy: -197.661 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.148 local terms energy: -87.186774 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.453 (S_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: 41 Temperature: 1.250000 Total energy: -272.616743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.533651 (E_RNA) where: Base-Base interactions energy: -189.585 where: short stacking energy: -81.554 Base-Backbone interact. energy: 0.420 local terms energy: -84.369396 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.917 (S_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: 41 Temperature: 1.300000 Total energy: -266.679427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.679427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.006054 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -82.298 Base-Backbone interact. energy: -0.317 local terms energy: -84.123843 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -258.575438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.575438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.191301 (E_RNA) where: Base-Base interactions energy: -176.378 where: short stacking energy: -70.432 Base-Backbone interact. energy: -0.032 local terms energy: -82.780665 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.616 (S_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: -298.468696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.468696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.561772 (E_RNA) where: Base-Base interactions energy: -210.240 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.000 local terms energy: -88.321584 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -27.101 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: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -296.960882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.960882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.067144 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.139 local terms energy: -89.163825 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -29.004 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -294.267302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.267302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.303726 (E_RNA) where: Base-Base interactions energy: -196.287 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.245 local terms energy: -97.772017 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -290.386429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.386429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.461734 (E_RNA) where: Base-Base interactions energy: -200.085 where: short stacking energy: -81.087 Base-Backbone interact. energy: -0.085 local terms energy: -90.291564 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -26.066 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -296.798795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.798795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.912001 (E_RNA) where: Base-Base interactions energy: -203.254 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.001 local terms energy: -93.656908 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -283.414241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.414241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.447495 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -83.343 Base-Backbone interact. energy: -0.004 local terms energy: -87.193312 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -279.090518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.090518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.193518 (E_RNA) where: Base-Base interactions energy: -194.467 where: short stacking energy: -81.432 Base-Backbone interact. energy: 0.157 local terms energy: -84.883689 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -24.484 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -273.335970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.335970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.386859 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.264 local terms energy: -83.711815 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -273.670732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.670732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.733035 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.021 local terms energy: -81.607752 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -23.127 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: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -254.903249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.903249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.872910 (E_RNA) where: Base-Base interactions energy: -183.992 where: short stacking energy: -76.681 Base-Backbone interact. energy: -0.187 local terms energy: -71.693930 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.970 (S_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: -299.260040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.547077 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -89.281 Base-Backbone interact. energy: -0.171 local terms energy: -92.651050 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -303.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.020230 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.144 local terms energy: -97.586272 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -27.078 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -296.590942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.590942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.672980 (E_RNA) where: Base-Base interactions energy: -204.924 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.076 local terms energy: -91.672548 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -25.443 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -294.323156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.323156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.606165 (E_RNA) where: Base-Base interactions energy: -207.288 where: short stacking energy: -85.409 Base-Backbone interact. energy: 1.847 local terms energy: -89.164602 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.283 (S_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: 43 Temperature: 1.100000 Total energy: -292.337920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.337920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.529871 (E_RNA) where: Base-Base interactions energy: -201.260 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.099 local terms energy: -91.170158 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -25.791 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: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -282.005362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.005362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.240643 (E_RNA) where: Base-Base interactions energy: -190.910 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.098 local terms energy: -91.232311 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -275.472842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.472842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.723669 (E_RNA) where: Base-Base interactions energy: -193.214 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.280 local terms energy: -82.229556 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -273.967317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.967317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.132643 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -83.913 Base-Backbone interact. energy: -0.002 local terms energy: -84.859867 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -24.369 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -268.741605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.741605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.885912 (E_RNA) where: Base-Base interactions energy: -188.039 where: short stacking energy: -77.512 Base-Backbone interact. energy: -0.023 local terms energy: -80.823615 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -264.706336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.706336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.785741 (E_RNA) where: Base-Base interactions energy: -183.465 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.003 local terms energy: -81.318183 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -303.982215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.982215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.107707 (E_RNA) where: Base-Base interactions energy: -203.219 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.045 local terms energy: -100.844210 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -295.156755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.156755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.194124 (E_RNA) where: Base-Base interactions energy: -193.687 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.410 local terms energy: -101.097173 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -27.741 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -294.148989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.148989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.214246 (E_RNA) where: Base-Base interactions energy: -202.069 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.042 local terms energy: -92.104186 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -26.724 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: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -296.775130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.775130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.775130 (E_RNA) where: Base-Base interactions energy: -201.415 where: short stacking energy: -85.010 Base-Backbone interact. energy: -1.175 local terms energy: -94.185307 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -282.021093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.021093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.407432 (E_RNA) where: Base-Base interactions energy: -189.773 where: short stacking energy: -82.900 Base-Backbone interact. energy: -1.039 local terms energy: -91.595372 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.386 (S_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: 44 Temperature: 1.150000 Total energy: -285.210535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.210535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.266016 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.805 local terms energy: -80.293776 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -278.945947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.945947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.046284 (E_RNA) where: Base-Base interactions energy: -192.491 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.057 local terms energy: -86.497981 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -26.919 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: 44 Temperature: 1.250000 Total energy: -269.795019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.795019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.987290 (E_RNA) where: Base-Base interactions energy: -180.707 where: short stacking energy: -78.279 Base-Backbone interact. energy: -0.089 local terms energy: -89.190577 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -281.070425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.070425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.454855 (E_RNA) where: Base-Base interactions energy: -191.840 where: short stacking energy: -83.677 Base-Backbone interact. energy: 0.188 local terms energy: -89.802412 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -274.052230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.052230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.126426 (E_RNA) where: Base-Base interactions energy: -196.334 where: short stacking energy: -89.815 Base-Backbone interact. energy: -0.006 local terms energy: -77.786698 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -25.037 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -298.994527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.994527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.994527 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.003 local terms energy: -92.168086 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -299.231329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.231329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.327435 (E_RNA) where: Base-Base interactions energy: -207.166 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.107 local terms energy: -92.054756 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -26.375 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -293.948502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.948502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.308280 (E_RNA) where: Base-Base interactions energy: -201.510 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.001 local terms energy: -92.797252 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.360 (S_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: 45 Temperature: 1.050000 Total energy: -293.328750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.328750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.396063 (E_RNA) where: Base-Base interactions energy: -204.485 where: short stacking energy: -87.730 Base-Backbone interact. energy: 0.403 local terms energy: -89.314260 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -285.064386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.064386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.259747 (E_RNA) where: Base-Base interactions energy: -188.632 where: short stacking energy: -84.427 Base-Backbone interact. energy: 0.111 local terms energy: -97.739333 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 1.195 (S_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: 45 Temperature: 1.150000 Total energy: -290.928714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.928714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.329031 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -86.655 Base-Backbone interact. energy: -0.080 local terms energy: -91.614230 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.400 (S_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: 45 Temperature: 1.200000 Total energy: -274.895484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.895484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.972748 (E_RNA) where: Base-Base interactions energy: -191.270 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.002 local terms energy: -83.701041 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -26.001 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -266.989735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.989735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.044000 (E_RNA) where: Base-Base interactions energy: -182.097 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.024 local terms energy: -84.923491 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -275.597412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.597412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.817874 (E_RNA) where: Base-Base interactions energy: -184.797 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.130 local terms energy: -90.890982 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.220 (S_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: 45 Temperature: 1.350000 Total energy: -273.950130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.950130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.036164 (E_RNA) where: Base-Base interactions energy: -186.791 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.010 local terms energy: -87.235272 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -23.036 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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -299.360879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.511163 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.014 local terms energy: -97.422610 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -298.330087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.330087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.731284 (E_RNA) where: Base-Base interactions energy: -199.988 where: short stacking energy: -83.348 Base-Backbone interact. energy: -0.066 local terms energy: -98.676872 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.401 (S_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: 46 Temperature: 1.000000 Total energy: -294.861199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.861199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.912080 (E_RNA) where: Base-Base interactions energy: -202.776 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.001 local terms energy: -92.134944 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -297.869926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.869926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.156178 (E_RNA) where: Base-Base interactions energy: -202.652 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.001 local terms energy: -95.502869 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -27.182 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -280.551506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.551506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.586178 (E_RNA) where: Base-Base interactions energy: -194.418 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.089 local terms energy: -86.078930 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -284.224102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.228879 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -83.503 Base-Backbone interact. energy: 0.457 local terms energy: -82.780557 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -275.553627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.553627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.020888 (E_RNA) where: Base-Base interactions energy: -193.870 where: short stacking energy: -86.251 Base-Backbone interact. energy: -0.000 local terms energy: -82.150171 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.467 (S_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: 46 Temperature: 1.250000 Total energy: -273.490404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.490404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804797 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -77.478 Base-Backbone interact. energy: -0.572 local terms energy: -82.197082 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -262.160816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.160816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.712720 (E_RNA) where: Base-Base interactions energy: -175.001 where: short stacking energy: -71.971 Base-Backbone interact. energy: -0.131 local terms energy: -87.580337 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.552 (S_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: 46 Temperature: 1.350000 Total energy: -251.326777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.326777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.490389 (E_RNA) where: Base-Base interactions energy: -176.076 where: short stacking energy: -72.432 Base-Backbone interact. energy: 0.407 local terms energy: -76.821548 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -7.733 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -295.854297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.854297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.298900 (E_RNA) where: Base-Base interactions energy: -198.429 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.568 local terms energy: -97.301744 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.445 (S_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: 47 Temperature: 0.950000 Total energy: -299.846050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.846050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.934911 (E_RNA) where: Base-Base interactions energy: -203.965 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.103 local terms energy: -95.867462 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -27.024 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -293.389763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.389763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468538 (E_RNA) where: Base-Base interactions energy: -205.086 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.000 local terms energy: -88.382462 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -288.978930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.978930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.010349 (E_RNA) where: Base-Base interactions energy: -199.554 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.003 local terms energy: -89.453089 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -25.748 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -282.479717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.479717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.733826 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -87.111 Base-Backbone interact. energy: -0.001 local terms energy: -88.063175 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -278.311335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.311335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.391550 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.005 local terms energy: -79.455573 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -26.598 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -283.248306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.602850 (E_RNA) where: Base-Base interactions energy: -191.169 where: short stacking energy: -80.626 Base-Backbone interact. energy: -1.144 local terms energy: -91.290259 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -271.961053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.961053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.209713 (E_RNA) where: Base-Base interactions energy: -192.438 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.123 local terms energy: -79.648857 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -275.434009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.434009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.540196 (E_RNA) where: Base-Base interactions energy: -200.382 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.266 local terms energy: -74.892527 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -260.655097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.655097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.161955 (E_RNA) where: Base-Base interactions energy: -185.651 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.017 local terms energy: -75.493643 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.507 (S_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: 48 Temperature: 0.900000 Total energy: -309.574013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.574013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.874756 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.608 local terms energy: -94.091307 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -303.788270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.788270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.816186 (E_RNA) where: Base-Base interactions energy: -209.585 where: short stacking energy: -86.767 Base-Backbone interact. energy: -0.239 local terms energy: -93.991743 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -296.569502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.569502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.882979 (E_RNA) where: Base-Base interactions energy: -201.380 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.078 local terms energy: -95.424801 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -295.983919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.983919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.983919 (E_RNA) where: Base-Base interactions energy: -205.131 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.001 local terms energy: -90.852204 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -287.952976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.952976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.971492 (E_RNA) where: Base-Base interactions energy: -199.988 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.053 local terms energy: -87.929918 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -291.677917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.677917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.842435 (E_RNA) where: Base-Base interactions energy: -202.115 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.069 local terms energy: -89.659110 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -27.461 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -277.185050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.185050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.324417 (E_RNA) where: Base-Base interactions energy: -187.962 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.048 local terms energy: -89.314875 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -27.901 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -278.343264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.343264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.355893 (E_RNA) where: Base-Base interactions energy: -197.868 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.048 local terms energy: -80.440376 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -23.643 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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -271.275989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.275989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.300070 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -78.045 Base-Backbone interact. energy: -0.013 local terms energy: -81.489864 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -234.177636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.177636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256044 (E_RNA) where: Base-Base interactions energy: -166.093 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.968 local terms energy: -71.194488 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 4.078 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -311.447401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.447401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.537932 (E_RNA) where: Base-Base interactions energy: -215.937 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.001 local terms energy: -95.600521 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -29.655 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: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -302.238711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.238711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.395112 (E_RNA) where: Base-Base interactions energy: -202.728 where: short stacking energy: -88.208 Base-Backbone interact. energy: -0.004 local terms energy: -99.662763 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -26.104 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -295.317005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.317005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.488527 (E_RNA) where: Base-Base interactions energy: -206.529 where: short stacking energy: -85.669 Base-Backbone interact. energy: -0.368 local terms energy: -88.592349 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -24.607 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -298.275135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.275135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.464987 (E_RNA) where: Base-Base interactions energy: -200.359 where: short stacking energy: -86.088 Base-Backbone interact. energy: 1.836 local terms energy: -99.942598 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -26.745 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -295.049220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.049220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.093350 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.006 local terms energy: -88.177211 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -23.953 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -283.291705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.291705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.364721 (E_RNA) where: Base-Base interactions energy: -194.525 where: short stacking energy: -80.605 Base-Backbone interact. energy: -0.128 local terms energy: -88.711684 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -25.109 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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -272.654377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.654377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.189777 (E_RNA) where: Base-Base interactions energy: -183.906 where: short stacking energy: -77.393 Base-Backbone interact. energy: -0.241 local terms energy: -89.042873 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.535 (S_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: 49 Temperature: 1.250000 Total energy: -288.066972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.066972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.256837 (E_RNA) where: Base-Base interactions energy: -198.010 where: short stacking energy: -86.569 Base-Backbone interact. energy: -0.461 local terms energy: -89.785800 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -26.950 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -271.262502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.262502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.384939 (E_RNA) where: Base-Base interactions energy: -187.150 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.737 local terms energy: -83.497944 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -253.038164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.038164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.596743 (E_RNA) where: Base-Base interactions energy: -178.083 where: short stacking energy: -74.258 Base-Backbone interact. energy: -0.001 local terms energy: -75.513131 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.559 (S_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: 50 Temperature: 0.900000 Total energy: -303.884089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.884089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.899743 (E_RNA) where: Base-Base interactions energy: -214.333 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.005 local terms energy: -89.562004 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -28.097 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -297.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.350251 (E_RNA) where: Base-Base interactions energy: -205.186 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.310 local terms energy: -91.854176 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -29.259 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -301.077569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.077569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.297906 (E_RNA) where: Base-Base interactions energy: -206.988 where: short stacking energy: -90.053 Base-Backbone interact. energy: -0.244 local terms energy: -94.066243 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -289.679286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.679286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.744282 (E_RNA) where: Base-Base interactions energy: -197.798 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.004 local terms energy: -91.942643 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -282.325163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.325163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.536273 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.086 local terms energy: -90.125910 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -24.060 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -280.835521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.835521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870691 (E_RNA) where: Base-Base interactions energy: -189.785 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.640 local terms energy: -90.445907 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -26.189 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -276.414538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.414538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.542127 (E_RNA) where: Base-Base interactions energy: -185.241 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.727 local terms energy: -90.573302 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -27.959 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -271.960087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.960087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.242492 (E_RNA) where: Base-Base interactions energy: -188.738 where: short stacking energy: -80.112 Base-Backbone interact. energy: -0.011 local terms energy: -83.493511 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -267.813721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.813721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.414174 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.108 local terms energy: -83.545086 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.600 (S_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: 50 Temperature: 1.350000 Total energy: -269.029910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.029910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.501850 (E_RNA) where: Base-Base interactions energy: -181.491 where: short stacking energy: -78.259 Base-Backbone interact. energy: 0.542 local terms energy: -88.552536 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.472 (S_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: 51 Temperature: 0.900000 Total energy: -301.568149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.568149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.642065 (E_RNA) where: Base-Base interactions energy: -207.281 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.279 local terms energy: -94.081964 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -296.278200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.278200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444501 (E_RNA) where: Base-Base interactions energy: -203.312 where: short stacking energy: -87.257 Base-Backbone interact. energy: -1.001 local terms energy: -92.131483 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -288.547625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.547625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.597566 (E_RNA) where: Base-Base interactions energy: -197.700 where: short stacking energy: -85.067 Base-Backbone interact. energy: -0.001 local terms energy: -90.896832 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -26.859 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -296.544628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.544628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.048585 (E_RNA) where: Base-Base interactions energy: -202.937 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.010 local terms energy: -94.102183 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.504 (S_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: 51 Temperature: 1.100000 Total energy: -284.143026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.143026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.488215 (E_RNA) where: Base-Base interactions energy: -191.708 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.002 local terms energy: -92.778584 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -27.384 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: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -288.788985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.788985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.862699 (E_RNA) where: Base-Base interactions energy: -197.542 where: short stacking energy: -88.217 Base-Backbone interact. energy: 0.961 local terms energy: -92.282175 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -277.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.463766 (E_RNA) where: Base-Base interactions energy: -188.548 where: short stacking energy: -77.090 Base-Backbone interact. energy: -0.002 local terms energy: -88.914265 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -25.001 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -270.926255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.926255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.460028 (E_RNA) where: Base-Base interactions energy: -186.651 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.106 local terms energy: -84.703198 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.534 (S_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: 51 Temperature: 1.300000 Total energy: -266.420004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.420004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.475393 (E_RNA) where: Base-Base interactions energy: -185.977 where: short stacking energy: -75.428 Base-Backbone interact. energy: -0.084 local terms energy: -80.414631 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.301 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: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -259.037994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.037994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.352435 (E_RNA) where: Base-Base interactions energy: -185.727 where: short stacking energy: -76.690 Base-Backbone interact. energy: 0.302 local terms energy: -73.927076 where: bonds (distance) C4'-P energy: -5.338 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -300.652512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.652512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.757175 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.003 local terms energy: -100.814923 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -27.131 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -302.655688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.661310 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -91.098 Base-Backbone interact. energy: -0.720 local terms energy: -89.603371 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -27.642 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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -295.398875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.398875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.455039 (E_RNA) where: Base-Base interactions energy: -206.584 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.005 local terms energy: -88.865973 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -294.979922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.979922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.235023 (E_RNA) where: Base-Base interactions energy: -206.608 where: short stacking energy: -84.763 Base-Backbone interact. energy: 0.046 local terms energy: -88.672921 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -285.526872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.526872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.558721 (E_RNA) where: Base-Base interactions energy: -204.225 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.029 local terms energy: -81.305100 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -21.463 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -286.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.681493 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.002 local terms energy: -88.743560 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -27.993 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -280.903199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.975233 (E_RNA) where: Base-Base interactions energy: -197.901 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.350 local terms energy: -82.723771 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -277.948110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.948110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.128088 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.600 local terms energy: -80.769613 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -273.656070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.656070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.781309 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -76.759 Base-Backbone interact. energy: -0.182 local terms energy: -84.107226 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -275.728442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.728442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.050032 (E_RNA) where: Base-Base interactions energy: -188.041 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.002 local terms energy: -88.007539 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -302.959854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.959854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.992645 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -94.952 Base-Backbone interact. energy: -0.150 local terms energy: -88.226733 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -27.516 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -296.336214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.336214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.420054 (E_RNA) where: Base-Base interactions energy: -199.521 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.314 local terms energy: -96.585170 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -296.039882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.039882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.390511 (E_RNA) where: Base-Base interactions energy: -201.246 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.001 local terms energy: -95.143362 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -292.201336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.201336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.396679 (E_RNA) where: Base-Base interactions energy: -203.861 where: short stacking energy: -92.296 Base-Backbone interact. energy: -0.002 local terms energy: -88.533530 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -294.054765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.054765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.468951 (E_RNA) where: Base-Base interactions energy: -202.914 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.001 local terms energy: -91.553970 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.414 (S_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: 53 Temperature: 1.150000 Total energy: -280.257927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.257927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.257927 (E_RNA) where: Base-Base interactions energy: -195.189 where: short stacking energy: -80.660 Base-Backbone interact. energy: -0.138 local terms energy: -84.930784 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 1.200000 Total energy: -277.326320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.326320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.817423 (E_RNA) where: Base-Base interactions energy: -191.317 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.032 local terms energy: -86.467531 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.491 (S_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: 53 Temperature: 1.250000 Total energy: -272.552732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.552732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.580006 (E_RNA) where: Base-Base interactions energy: -185.778 where: short stacking energy: -74.160 Base-Backbone interact. energy: -0.433 local terms energy: -86.368448 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -23.049 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: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -267.343981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.343981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.734544 (E_RNA) where: Base-Base interactions energy: -180.438 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.410 local terms energy: -86.886450 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -269.138179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.138179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.175458 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.013 local terms energy: -89.554867 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -22.270 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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -301.664709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.664709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953974 (E_RNA) where: Base-Base interactions energy: -209.891 where: short stacking energy: -94.240 Base-Backbone interact. energy: -0.000 local terms energy: -92.062213 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -294.859495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.859495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.954224 (E_RNA) where: Base-Base interactions energy: -200.701 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.095 local terms energy: -94.158684 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -290.881588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.881588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995405 (E_RNA) where: Base-Base interactions energy: -199.764 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.007 local terms energy: -91.224751 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -23.289 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -294.203264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.203264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.359014 (E_RNA) where: Base-Base interactions energy: -205.151 where: short stacking energy: -88.112 Base-Backbone interact. energy: -0.107 local terms energy: -89.100875 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -293.976935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.976935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.329048 (E_RNA) where: Base-Base interactions energy: -201.561 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.058 local terms energy: -92.709751 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -281.678487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.678487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.990931 (E_RNA) where: Base-Base interactions energy: -197.356 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.289 local terms energy: -84.346645 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -270.263473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.263473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.337626 (E_RNA) where: Base-Base interactions energy: -188.477 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.000 local terms energy: -81.859815 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -273.464693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.011582 (E_RNA) where: Base-Base interactions energy: -187.130 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.058 local terms energy: -86.823005 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -269.486601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.486601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.618428 (E_RNA) where: Base-Base interactions energy: -190.817 where: short stacking energy: -76.989 Base-Backbone interact. energy: -0.071 local terms energy: -78.729774 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -258.829770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.829770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734959 (E_RNA) where: Base-Base interactions energy: -180.446 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.243 local terms energy: -79.045538 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -8.696 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.905 (S_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: 55 Temperature: 0.900000 Total energy: -298.928824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.928824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.083318 (E_RNA) where: Base-Base interactions energy: -202.321 where: short stacking energy: -91.300 Base-Backbone interact. energy: -0.006 local terms energy: -96.756091 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -298.218567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.218567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.353388 (E_RNA) where: Base-Base interactions energy: -206.142 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.002 local terms energy: -92.209288 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -26.392 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -303.704506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.704506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.791396 (E_RNA) where: Base-Base interactions energy: -209.212 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.001 local terms energy: -94.578484 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -296.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.807301 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -90.646 Base-Backbone interact. energy: 0.304 local terms energy: -86.121907 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -289.353241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.353241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.583362 (E_RNA) where: Base-Base interactions energy: -205.387 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.472 local terms energy: -83.724759 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -26.673 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -285.367351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.367351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.371191 (E_RNA) where: Base-Base interactions energy: -198.159 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.125 local terms energy: -87.087692 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -28.085 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: 55 Temperature: 1.200000 Total energy: -281.455150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.455150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.520718 (E_RNA) where: Base-Base interactions energy: -190.004 where: short stacking energy: -80.655 Base-Backbone interact. energy: 0.019 local terms energy: -91.535919 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -271.808168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.808168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.294904 (E_RNA) where: Base-Base interactions energy: -182.119 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.005 local terms energy: -90.170446 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.487 (S_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: 55 Temperature: 1.300000 Total energy: -270.877384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.877384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.945949 (E_RNA) where: Base-Base interactions energy: -185.438 where: short stacking energy: -81.086 Base-Backbone interact. energy: -0.017 local terms energy: -85.491184 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -273.235928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.235928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.276611 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -83.819 Base-Backbone interact. energy: 0.248 local terms energy: -76.846707 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -301.091272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.091272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.277826 (E_RNA) where: Base-Base interactions energy: -204.649 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.002 local terms energy: -96.626572 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -297.614369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.614369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.893105 (E_RNA) where: Base-Base interactions energy: -207.637 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.147 local terms energy: -90.109246 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -299.993792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.993792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.142626 (E_RNA) where: Base-Base interactions energy: -203.811 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.000 local terms energy: -96.331447 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -292.197896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.197896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288057 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -89.883 Base-Backbone interact. energy: -0.008 local terms energy: -86.436337 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -28.862 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -287.151788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.151788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.407458 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.006 local terms energy: -93.953963 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -304.050483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.050483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.318544 (E_RNA) where: Base-Base interactions energy: -203.125 where: short stacking energy: -90.615 Base-Backbone interact. energy: -0.007 local terms energy: -101.187169 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -27.803 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -272.935667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.935667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.251042 (E_RNA) where: Base-Base interactions energy: -188.862 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.096 local terms energy: -84.292816 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -271.962631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.962631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.487978 (E_RNA) where: Base-Base interactions energy: -188.966 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.593 local terms energy: -82.928892 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.525 (S_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: 56 Temperature: 1.300000 Total energy: -270.901066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.901066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.450873 (E_RNA) where: Base-Base interactions energy: -187.678 where: short stacking energy: -80.677 Base-Backbone interact. energy: 0.508 local terms energy: -84.281393 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.550 (S_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: 56 Temperature: 1.350000 Total energy: -259.611978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.611978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.781746 (E_RNA) where: Base-Base interactions energy: -184.597 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.096 local terms energy: -75.089093 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -303.230765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.370501 (E_RNA) where: Base-Base interactions energy: -205.486 where: short stacking energy: -89.050 Base-Backbone interact. energy: -0.003 local terms energy: -97.881430 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -296.572780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.572780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.656593 (E_RNA) where: Base-Base interactions energy: -200.570 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.091 local terms energy: -95.995447 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -28.271 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -290.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.335560 (E_RNA) where: Base-Base interactions energy: -201.376 where: short stacking energy: -85.208 Base-Backbone interact. energy: 0.288 local terms energy: -89.247107 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -22.235 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -290.755923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.755923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.799399 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -81.304 Base-Backbone interact. energy: -0.031 local terms energy: -89.854264 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -25.320 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: 57 Temperature: 1.100000 Total energy: -285.443129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.443129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.634473 (E_RNA) where: Base-Base interactions energy: -194.856 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.070 local terms energy: -90.708957 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -26.797 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -287.094164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.094164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.145798 (E_RNA) where: Base-Base interactions energy: -196.351 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.041 local terms energy: -90.753491 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -25.421 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -266.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.843400 (E_RNA) where: Base-Base interactions energy: -186.736 where: short stacking energy: -74.128 Base-Backbone interact. energy: -0.184 local terms energy: -79.923645 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -24.567 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -242.438865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.438865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.787248 (E_RNA) where: Base-Base interactions energy: -170.243 where: short stacking energy: -73.503 Base-Backbone interact. energy: -0.450 local terms energy: -72.093896 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.348 (S_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: 57 Temperature: 1.300000 Total energy: -269.954131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.954131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.407528 (E_RNA) where: Base-Base interactions energy: -192.003 where: short stacking energy: -87.260 Base-Backbone interact. energy: -0.265 local terms energy: -78.139671 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -9.088 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.453 (S_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: 57 Temperature: 1.350000 Total energy: -236.414114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.414114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.971413 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -69.270 Base-Backbone interact. energy: -1.040 local terms energy: -79.256439 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 2.557 (S_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: 58 Temperature: 0.900000 Total energy: -302.693185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.693185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.718872 (E_RNA) where: Base-Base interactions energy: -207.717 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.309 local terms energy: -94.693701 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -301.780023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.780023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.968563 (E_RNA) where: Base-Base interactions energy: -209.955 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.006 local terms energy: -92.007412 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -26.366 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -302.023245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.023245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380815 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.107 local terms energy: -96.309379 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -26.657 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -291.102256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.102256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.143682 (E_RNA) where: Base-Base interactions energy: -193.583 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.002 local terms energy: -97.558613 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -282.072102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.072102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.399204 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.169 local terms energy: -87.552411 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -277.794386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.794386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.864425 (E_RNA) where: Base-Base interactions energy: -197.994 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.008 local terms energy: -79.861926 where: bonds (distance) C4'-P energy: -8.259 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -24.063 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -266.980201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.980201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.148860 (E_RNA) where: Base-Base interactions energy: -188.263 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.014 local terms energy: -78.872202 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -282.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.596224 (E_RNA) where: Base-Base interactions energy: -190.224 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.399 local terms energy: -91.972835 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -281.913867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.913867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.006782 (E_RNA) where: Base-Base interactions energy: -199.471 where: short stacking energy: -81.779 Base-Backbone interact. energy: 0.463 local terms energy: -82.997950 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -24.572 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: 58 Temperature: 1.350000 Total energy: -248.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.266241 (E_RNA) where: Base-Base interactions energy: -168.318 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.003 local terms energy: -80.944386 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -300.470465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.470465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.658570 (E_RNA) where: Base-Base interactions energy: -204.037 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.005 local terms energy: -96.616629 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -27.230 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -297.298387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.298387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.440229 (E_RNA) where: Base-Base interactions energy: -202.725 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.001 local terms energy: -94.714788 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.080 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -295.245094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.245094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.301943 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.002 local terms energy: -94.067854 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -28.723 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -300.077079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.077079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.105728 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.002 local terms energy: -93.636397 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -29.027 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -286.407278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.407278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.529115 (E_RNA) where: Base-Base interactions energy: -199.214 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.002 local terms energy: -87.312955 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -29.048 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -283.700388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.700388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.852558 (E_RNA) where: Base-Base interactions energy: -197.181 where: short stacking energy: -89.582 Base-Backbone interact. energy: -0.339 local terms energy: -86.333270 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -274.588083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.588083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.728895 (E_RNA) where: Base-Base interactions energy: -180.516 where: short stacking energy: -78.879 Base-Backbone interact. energy: -0.107 local terms energy: -94.106101 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -27.444 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -276.053698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.053698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.508642 (E_RNA) where: Base-Base interactions energy: -193.000 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.400 local terms energy: -83.109264 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -277.089797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.089797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.334435 (E_RNA) where: Base-Base interactions energy: -197.719 where: short stacking energy: -86.149 Base-Backbone interact. energy: -0.109 local terms energy: -79.507045 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -198.412593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.412593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.438885 (E_RNA) where: Base-Base interactions energy: -131.852 where: short stacking energy: -52.787 Base-Backbone interact. energy: -0.010 local terms energy: -67.576162 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 1.026 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -305.924212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.924212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.036414 (E_RNA) where: Base-Base interactions energy: -206.109 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.337 local terms energy: -99.589693 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -27.490 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -301.481438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.481438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.495018 (E_RNA) where: Base-Base interactions energy: -204.538 where: short stacking energy: -85.190 Base-Backbone interact. energy: -0.525 local terms energy: -96.432571 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -27.877 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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -291.255314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.255314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.656200 (E_RNA) where: Base-Base interactions energy: -194.887 where: short stacking energy: -82.768 Base-Backbone interact. energy: -0.766 local terms energy: -96.003461 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -291.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.763232 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -84.462 Base-Backbone interact. energy: -0.004 local terms energy: -89.326333 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -25.648 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -285.159775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.159775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.169002 (E_RNA) where: Base-Base interactions energy: -196.838 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.243 local terms energy: -88.088173 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -24.351 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -275.800324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.800324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.065337 (E_RNA) where: Base-Base interactions energy: -193.567 where: short stacking energy: -83.427 Base-Backbone interact. energy: -0.005 local terms energy: -82.492844 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -279.324060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.324060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.521290 (E_RNA) where: Base-Base interactions energy: -193.743 where: short stacking energy: -83.745 Base-Backbone interact. energy: 0.004 local terms energy: -85.782258 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -273.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.104655 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.019 local terms energy: -83.868042 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -270.108045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.108045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.236646 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.101 local terms energy: -74.276003 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -7.420 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -265.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.046203 (E_RNA) where: Base-Base interactions energy: -179.587 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.018 local terms energy: -86.441451 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -303.397467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.439858 (E_RNA) where: Base-Base interactions energy: -210.550 where: short stacking energy: -94.151 Base-Backbone interact. energy: -0.698 local terms energy: -92.191895 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -297.735699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.735699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.858948 (E_RNA) where: Base-Base interactions energy: -207.369 where: short stacking energy: -89.037 Base-Backbone interact. energy: 0.085 local terms energy: -90.574982 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -292.442149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.958796 (E_RNA) where: Base-Base interactions energy: -198.125 where: short stacking energy: -85.081 Base-Backbone interact. energy: -0.012 local terms energy: -94.821870 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -292.210579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.210579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.297693 (E_RNA) where: Base-Base interactions energy: -200.678 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.054 local terms energy: -91.565941 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -26.406 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -285.464252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.514595 (E_RNA) where: Base-Base interactions energy: -200.539 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.034 local terms energy: -84.941520 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -281.406070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.406070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.481729 (E_RNA) where: Base-Base interactions energy: -193.552 where: short stacking energy: -80.474 Base-Backbone interact. energy: 0.596 local terms energy: -88.525909 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -280.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.493776 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -85.881 Base-Backbone interact. energy: -0.008 local terms energy: -82.710982 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -2.220 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -277.492882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.492882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.831133 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -77.787 Base-Backbone interact. energy: -0.002 local terms energy: -91.366933 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -265.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.318459 (E_RNA) where: Base-Base interactions energy: -182.376 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.005 local terms energy: -82.937077 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -26.486 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -262.384553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.384553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.651208 (E_RNA) where: Base-Base interactions energy: -185.307 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.011 local terms energy: -77.333505 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -301.631822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.631822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.678767 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -89.067 Base-Backbone interact. energy: -0.049 local terms energy: -96.158058 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -299.284459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.284459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.397343 (E_RNA) where: Base-Base interactions energy: -204.578 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.103 local terms energy: -94.716433 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -295.168921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.168921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.179782 (E_RNA) where: Base-Base interactions energy: -201.449 where: short stacking energy: -89.499 Base-Backbone interact. energy: -0.002 local terms energy: -93.728957 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -25.012 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -293.833042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.833042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.021739 (E_RNA) where: Base-Base interactions energy: -199.917 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.377 local terms energy: -93.728177 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -27.679 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -289.475405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.475405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.928432 (E_RNA) where: Base-Base interactions energy: -195.419 where: short stacking energy: -83.411 Base-Backbone interact. energy: -0.610 local terms energy: -93.899407 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -279.691469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.691469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.691469 (E_RNA) where: Base-Base interactions energy: -193.824 where: short stacking energy: -79.802 Base-Backbone interact. energy: -0.243 local terms energy: -85.624349 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -274.356997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.583247 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.002 local terms energy: -84.465670 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -23.139 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -269.436081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.436081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159530 (E_RNA) where: Base-Base interactions energy: -185.526 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.131 local terms energy: -84.502038 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.723 (S_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: 62 Temperature: 1.300000 Total energy: -265.853199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909038 (E_RNA) where: Base-Base interactions energy: -195.230 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.222 local terms energy: -70.456350 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -10.812 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -238.757456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.757456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.431287 (E_RNA) where: Base-Base interactions energy: -170.741 where: short stacking energy: -73.179 Base-Backbone interact. energy: 1.334 local terms energy: -70.024003 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.674 (S_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: 63 Temperature: 0.900000 Total energy: -302.242534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.242534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.492809 (E_RNA) where: Base-Base interactions energy: -207.196 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.003 local terms energy: -95.294651 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -299.126083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.126083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355073 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -89.699 Base-Backbone interact. energy: -0.056 local terms energy: -95.535049 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -294.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.808583 (E_RNA) where: Base-Base interactions energy: -209.512 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.003 local terms energy: -85.293838 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -292.118780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.118780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302909 (E_RNA) where: Base-Base interactions energy: -196.470 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.703 local terms energy: -95.130787 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -289.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835104 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -84.940 Base-Backbone interact. energy: -0.081 local terms energy: -89.102783 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -284.858222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987686 (E_RNA) where: Base-Base interactions energy: -198.684 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.044 local terms energy: -86.259330 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -28.821 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -289.718890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.718890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041971 (E_RNA) where: Base-Base interactions energy: -198.881 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.062 local terms energy: -91.099235 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -27.192 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -274.160350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.160350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216758 (E_RNA) where: Base-Base interactions energy: -191.300 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.265 local terms energy: -82.652185 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -27.128 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -261.013391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.013391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.234365 (E_RNA) where: Base-Base interactions energy: -181.736 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.265 local terms energy: -79.233148 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -23.161 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: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -211.976783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.976783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.175772 (E_RNA) where: Base-Base interactions energy: -138.051 where: short stacking energy: -59.594 Base-Backbone interact. energy: 1.943 local terms energy: -79.067913 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -309.262640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.367411 (E_RNA) where: Base-Base interactions energy: -212.708 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.001 local terms energy: -96.658935 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -27.583 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -297.255305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.399623 (E_RNA) where: Base-Base interactions energy: -207.461 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.000 local terms energy: -89.938693 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -24.278 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -294.918663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.918663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.265999 (E_RNA) where: Base-Base interactions energy: -207.209 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.115 local terms energy: -87.942428 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.347 (S_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: 64 Temperature: 1.050000 Total energy: -287.236689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.236689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.426087 (E_RNA) where: Base-Base interactions energy: -192.176 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.094 local terms energy: -95.156221 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -27.762 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -288.095092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.199784 (E_RNA) where: Base-Base interactions energy: -198.695 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.317 local terms energy: -89.188218 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -277.871323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.871323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.182843 (E_RNA) where: Base-Base interactions energy: -190.573 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.042 local terms energy: -87.567833 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -285.174567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.174567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.253017 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.308 local terms energy: -91.622274 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -25.910 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -270.598052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.598052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.794303 (E_RNA) where: Base-Base interactions energy: -195.812 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.105 local terms energy: -74.877109 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -247.288588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.288588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.475548 (E_RNA) where: Base-Base interactions energy: -174.142 where: short stacking energy: -74.654 Base-Backbone interact. energy: -0.003 local terms energy: -73.330396 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -252.656974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.656974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.081759 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.863 local terms energy: -69.393330 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -305.965095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.965095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094759 (E_RNA) where: Base-Base interactions energy: -213.654 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.059 local terms energy: -92.382355 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -27.142 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -297.066001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.066001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.275190 (E_RNA) where: Base-Base interactions energy: -204.770 where: short stacking energy: -90.953 Base-Backbone interact. energy: -0.097 local terms energy: -92.408294 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.209 (S_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: 65 Temperature: 1.000000 Total energy: -293.482365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.482365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.805414 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.001 local terms energy: -94.067074 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -27.165 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -288.426866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.426866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.655412 (E_RNA) where: Base-Base interactions energy: -201.687 where: short stacking energy: -86.905 Base-Backbone interact. energy: -0.343 local terms energy: -86.626254 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -268.207741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.207741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.419755 (E_RNA) where: Base-Base interactions energy: -184.928 where: short stacking energy: -77.240 Base-Backbone interact. energy: 0.908 local terms energy: -84.399211 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -284.670479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.670479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.234015 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -87.532 Base-Backbone interact. energy: -0.168 local terms energy: -88.876312 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -283.409899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.409899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734712 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -84.879 Base-Backbone interact. energy: 0.605 local terms energy: -89.541506 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -261.578508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.578508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.994522 (E_RNA) where: Base-Base interactions energy: -184.838 where: short stacking energy: -81.066 Base-Backbone interact. energy: 0.354 local terms energy: -77.511048 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -272.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.758458 (E_RNA) where: Base-Base interactions energy: -191.491 where: short stacking energy: -83.077 Base-Backbone interact. energy: 0.221 local terms energy: -81.488887 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -267.281073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.281073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.469066 (E_RNA) where: Base-Base interactions energy: -191.597 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.135 local terms energy: -75.736545 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -304.821211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.821211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.210672 (E_RNA) where: Base-Base interactions energy: -211.958 where: short stacking energy: -91.554 Base-Backbone interact. energy: -0.049 local terms energy: -93.204058 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -302.205389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.205389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.444528 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -85.643 Base-Backbone interact. energy: -0.105 local terms energy: -99.287816 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -298.718957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.718957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.760378 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.119 local terms energy: -93.805715 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -289.328449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.328449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.581310 (E_RNA) where: Base-Base interactions energy: -193.265 where: short stacking energy: -84.971 Base-Backbone interact. energy: -0.039 local terms energy: -96.277341 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -288.382314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.382314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.600542 (E_RNA) where: Base-Base interactions energy: -196.433 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.002 local terms energy: -92.165654 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -273.283813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.283813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.356825 (E_RNA) where: Base-Base interactions energy: -189.594 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.023 local terms energy: -83.739563 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -273.230486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.230486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.602522 (E_RNA) where: Base-Base interactions energy: -190.010 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.483 local terms energy: -83.108734 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -275.170547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.170547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.485700 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.003 local terms energy: -93.891666 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -263.704801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.704801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.883209 (E_RNA) where: Base-Base interactions energy: -184.201 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.008 local terms energy: -79.673898 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -272.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.643571 (E_RNA) where: Base-Base interactions energy: -185.359 where: short stacking energy: -89.370 Base-Backbone interact. energy: -0.003 local terms energy: -87.281842 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.628 (S_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: 67 Temperature: 0.900000 Total energy: -298.344208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.344208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.708090 (E_RNA) where: Base-Base interactions energy: -202.768 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.023 local terms energy: -95.916920 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.364 (S_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: 67 Temperature: 0.950000 Total energy: -300.281374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.281374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.552637 (E_RNA) where: Base-Base interactions energy: -199.516 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.513 local terms energy: -100.524412 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -297.560628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.560628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.665998 (E_RNA) where: Base-Base interactions energy: -202.900 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.370 local terms energy: -94.395889 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -28.222 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -288.748138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.748138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.052052 (E_RNA) where: Base-Base interactions energy: -197.029 where: short stacking energy: -86.488 Base-Backbone interact. energy: 0.508 local terms energy: -92.530921 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -291.436395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.436395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.645842 (E_RNA) where: Base-Base interactions energy: -199.534 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.011 local terms energy: -92.100558 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -280.841072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.841072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.009322 (E_RNA) where: Base-Base interactions energy: -195.028 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.000 local terms energy: -85.980868 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -25.109 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -277.637829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.637829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.883243 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.558 local terms energy: -87.861913 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -266.627257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.627257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.972608 (E_RNA) where: Base-Base interactions energy: -185.534 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.535 local terms energy: -80.904051 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -24.367 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -270.592455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.592455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.938856 (E_RNA) where: Base-Base interactions energy: -186.422 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.242 local terms energy: -84.274846 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -251.901596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.901596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.341252 (E_RNA) where: Base-Base interactions energy: -185.003 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.002 local terms energy: -67.337077 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -5.809 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.440 (S_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: 68 Temperature: 0.900000 Total energy: -302.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.686090 (E_RNA) where: Base-Base interactions energy: -208.475 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.391 local terms energy: -93.820718 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -28.465 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -301.310768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.310768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.573421 (E_RNA) where: Base-Base interactions energy: -205.985 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.633 local terms energy: -94.955451 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -28.171 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -293.762236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.762236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.920900 (E_RNA) where: Base-Base interactions energy: -203.394 where: short stacking energy: -88.125 Base-Backbone interact. energy: -0.063 local terms energy: -90.464530 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -24.183 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -290.300120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.300120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.532729 (E_RNA) where: Base-Base interactions energy: -199.079 where: short stacking energy: -86.087 Base-Backbone interact. energy: -0.384 local terms energy: -91.069992 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -289.696492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.696492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.727840 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -88.304 Base-Backbone interact. energy: -0.122 local terms energy: -91.675777 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -278.669961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.669961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.760783 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.007 local terms energy: -85.346719 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -25.457 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -276.290334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.290334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.592420 (E_RNA) where: Base-Base interactions energy: -191.462 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.045 local terms energy: -85.086143 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.302 (S_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: 68 Temperature: 1.250000 Total energy: -269.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.611480 (E_RNA) where: Base-Base interactions energy: -195.077 where: short stacking energy: -80.435 Base-Backbone interact. energy: -0.050 local terms energy: -74.483764 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -270.303567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.303567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.673290 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.609 local terms energy: -90.554920 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -267.084442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.084442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.399800 (E_RNA) where: Base-Base interactions energy: -184.053 where: short stacking energy: -74.935 Base-Backbone interact. energy: -0.003 local terms energy: -83.344145 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -301.555856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.555856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.656420 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.001 local terms energy: -92.142005 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -297.359829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.359829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.412229 (E_RNA) where: Base-Base interactions energy: -202.399 where: short stacking energy: -93.842 Base-Backbone interact. energy: -0.004 local terms energy: -95.009915 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -27.338 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -289.622685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.622685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.726685 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.494 local terms energy: -89.178083 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -27.477 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -296.010565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.010565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.082729 (E_RNA) where: Base-Base interactions energy: -200.877 where: short stacking energy: -84.056 Base-Backbone interact. energy: 0.418 local terms energy: -95.624123 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -26.634 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -289.118083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.221415 (E_RNA) where: Base-Base interactions energy: -196.496 where: short stacking energy: -82.600 Base-Backbone interact. energy: -0.001 local terms energy: -92.723957 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -28.238 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -281.393317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.393317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.421581 (E_RNA) where: Base-Base interactions energy: -192.643 where: short stacking energy: -79.949 Base-Backbone interact. energy: -1.017 local terms energy: -87.762056 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -277.865521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.865521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.224673 (E_RNA) where: Base-Base interactions energy: -189.143 where: short stacking energy: -85.543 Base-Backbone interact. energy: -0.114 local terms energy: -88.968178 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -26.131 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -265.986697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.986697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.291873 (E_RNA) where: Base-Base interactions energy: -183.515 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.099 local terms energy: -82.677423 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -266.945021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.945021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.390437 (E_RNA) where: Base-Base interactions energy: -180.883 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.087 local terms energy: -86.420083 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -221.123590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.123590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.725013 (E_RNA) where: Base-Base interactions energy: -161.794 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.726 local terms energy: -59.204762 where: bonds (distance) C4'-P energy: -5.156 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.601 (S_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: 70 Temperature: 0.900000 Total energy: -308.206465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.206465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.274363 (E_RNA) where: Base-Base interactions energy: -210.451 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.003 local terms energy: -97.820007 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -26.664 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -299.789321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.789321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.823231 (E_RNA) where: Base-Base interactions energy: -206.734 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.042 local terms energy: -93.046982 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -290.006406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.006406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.272343 (E_RNA) where: Base-Base interactions energy: -190.558 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.082 local terms energy: -99.631884 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -287.481747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.481747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734655 (E_RNA) where: Base-Base interactions energy: -194.120 where: short stacking energy: -87.083 Base-Backbone interact. energy: -0.267 local terms energy: -93.347371 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -287.526615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.526615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.819918 (E_RNA) where: Base-Base interactions energy: -198.945 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.098 local terms energy: -88.776523 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.293 (S_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: 70 Temperature: 1.150000 Total energy: -291.507527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.507527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.597170 (E_RNA) where: Base-Base interactions energy: -200.657 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.002 local terms energy: -90.938004 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -25.096 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -288.880464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.880464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.886711 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -89.783 Base-Backbone interact. energy: -0.000 local terms energy: -86.055721 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -280.816617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.816617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.007262 (E_RNA) where: Base-Base interactions energy: -190.741 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.493 local terms energy: -89.773866 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -23.598 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -265.965722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.610485 (E_RNA) where: Base-Base interactions energy: -182.239 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.331 local terms energy: -84.039665 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.645 (S_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: 70 Temperature: 1.350000 Total energy: -218.139167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.139167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.250120 (E_RNA) where: Base-Base interactions energy: -142.994 where: short stacking energy: -67.420 Base-Backbone interact. energy: 0.489 local terms energy: -79.744906 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 4.111 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -300.605856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.605856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.782877 (E_RNA) where: Base-Base interactions energy: -205.168 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.230 local terms energy: -95.384000 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -299.645249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.645249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.740000 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.102 local terms energy: -91.418536 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -26.803 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -296.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.684586 (E_RNA) where: Base-Base interactions energy: -206.434 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.003 local terms energy: -90.248184 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -24.992 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -288.580151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.580151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.683536 (E_RNA) where: Base-Base interactions energy: -204.656 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.059 local terms energy: -83.968942 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -27.423 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: 71 Temperature: 1.100000 Total energy: -283.477026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.477026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.617302 (E_RNA) where: Base-Base interactions energy: -195.910 where: short stacking energy: -79.955 Base-Backbone interact. energy: 0.070 local terms energy: -87.777246 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -24.528 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -292.924347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.924347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.049127 (E_RNA) where: Base-Base interactions energy: -206.612 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.060 local terms energy: -86.376989 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -282.223677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.442341 (E_RNA) where: Base-Base interactions energy: -195.935 where: short stacking energy: -88.332 Base-Backbone interact. energy: -0.092 local terms energy: -86.415420 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -264.937650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.937650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.318742 (E_RNA) where: Base-Base interactions energy: -178.272 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.144 local terms energy: -86.902266 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -27.340 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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -264.676547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.676547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.965681 (E_RNA) where: Base-Base interactions energy: -186.813 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.001 local terms energy: -78.151573 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -253.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.842137 (E_RNA) where: Base-Base interactions energy: -182.625 where: short stacking energy: -70.217 Base-Backbone interact. energy: -0.001 local terms energy: -71.216243 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -302.772050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.772050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.772050 (E_RNA) where: Base-Base interactions energy: -209.852 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.001 local terms energy: -92.918203 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -294.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.265817 (E_RNA) where: Base-Base interactions energy: -200.831 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.174 local terms energy: -93.260648 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -293.584846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.584846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.889239 (E_RNA) where: Base-Base interactions energy: -199.703 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.149 local terms energy: -94.036905 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -288.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.454570 (E_RNA) where: Base-Base interactions energy: -200.157 where: short stacking energy: -86.637 Base-Backbone interact. energy: -0.001 local terms energy: -88.297115 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -287.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.297438 (E_RNA) where: Base-Base interactions energy: -195.084 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.001 local terms energy: -92.213341 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -279.600428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.600428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.959895 (E_RNA) where: Base-Base interactions energy: -195.374 where: short stacking energy: -78.620 Base-Backbone interact. energy: 0.699 local terms energy: -85.284367 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -24.718 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -272.902359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.902359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.028841 (E_RNA) where: Base-Base interactions energy: -193.506 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.108 local terms energy: -79.415036 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -24.392 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -273.642116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.642116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.153173 (E_RNA) where: Base-Base interactions energy: -183.010 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.686 local terms energy: -90.457695 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.511 (S_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: 72 Temperature: 1.300000 Total energy: -271.682724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.682724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.994395 (E_RNA) where: Base-Base interactions energy: -186.205 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.778 local terms energy: -85.011600 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -267.218846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.218846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.383107 (E_RNA) where: Base-Base interactions energy: -185.351 where: short stacking energy: -79.208 Base-Backbone interact. energy: -0.147 local terms energy: -81.884318 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -23.439 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -303.936488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.936488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.115914 (E_RNA) where: Base-Base interactions energy: -207.047 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.587 local terms energy: -96.481887 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -299.434785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.434785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.521181 (E_RNA) where: Base-Base interactions energy: -210.414 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.017 local terms energy: -89.090066 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -295.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.643078 (E_RNA) where: Base-Base interactions energy: -204.807 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.809 local terms energy: -90.027771 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -291.672027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.672027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.119064 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.156 local terms energy: -93.972742 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.447 (S_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: 73 Temperature: 1.100000 Total energy: -289.606966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.606966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.633144 (E_RNA) where: Base-Base interactions energy: -200.332 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.002 local terms energy: -89.299435 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -280.210301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.210301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.307245 (E_RNA) where: Base-Base interactions energy: -191.698 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.576 local terms energy: -88.033504 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -271.041686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.293831 (E_RNA) where: Base-Base interactions energy: -187.824 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.069 local terms energy: -83.401116 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -23.366 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -276.186236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.186236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.497199 (E_RNA) where: Base-Base interactions energy: -191.761 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.025 local terms energy: -84.711552 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.311 (S_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: 73 Temperature: 1.300000 Total energy: -279.574433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.574433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.701136 (E_RNA) where: Base-Base interactions energy: -192.636 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.002 local terms energy: -87.063752 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -280.547915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.547915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.582610 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.000 local terms energy: -86.039955 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -27.606 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: 74 Temperature: 0.900000 Total energy: -306.024785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.024785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.202364 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -92.873 Base-Backbone interact. energy: -0.001 local terms energy: -98.883856 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -297.145598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.145598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.250121 (E_RNA) where: Base-Base interactions energy: -203.215 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.014 local terms energy: -94.021844 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -26.515 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -295.269390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.269390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.405286 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -84.588 Base-Backbone interact. energy: -0.620 local terms energy: -94.940460 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -26.670 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -284.872266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.872266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.970711 (E_RNA) where: Base-Base interactions energy: -193.660 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.042 local terms energy: -91.269421 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -288.122189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.122189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435542 (E_RNA) where: Base-Base interactions energy: -194.083 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.579 local terms energy: -93.773463 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.313 (S_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: 74 Temperature: 1.150000 Total energy: -276.555766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.555766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004880 (E_RNA) where: Base-Base interactions energy: -188.774 where: short stacking energy: -85.868 Base-Backbone interact. energy: 0.740 local terms energy: -88.970524 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -274.502294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.502294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.682177 (E_RNA) where: Base-Base interactions energy: -183.671 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.523 local terms energy: -90.488152 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -278.619670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.619670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.853010 (E_RNA) where: Base-Base interactions energy: -197.703 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.005 local terms energy: -81.145214 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -275.603267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.603267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097917 (E_RNA) where: Base-Base interactions energy: -185.064 where: short stacking energy: -79.478 Base-Backbone interact. energy: -0.183 local terms energy: -90.850231 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -263.072905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.463502 (E_RNA) where: Base-Base interactions energy: -182.228 where: short stacking energy: -74.059 Base-Backbone interact. energy: -0.050 local terms energy: -81.185939 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -302.340529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.340529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.526210 (E_RNA) where: Base-Base interactions energy: -212.925 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.002 local terms energy: -89.599092 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -27.115 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -299.695460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.695460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.905627 (E_RNA) where: Base-Base interactions energy: -207.605 where: short stacking energy: -91.392 Base-Backbone interact. energy: -0.103 local terms energy: -92.196892 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -301.953223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.953223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.181581 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.576 local terms energy: -98.502453 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -292.933114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.933114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.380187 (E_RNA) where: Base-Base interactions energy: -198.254 where: short stacking energy: -88.360 Base-Backbone interact. energy: -0.260 local terms energy: -94.866833 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.447 (S_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: 75 Temperature: 1.100000 Total energy: -283.354666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.354666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.527285 (E_RNA) where: Base-Base interactions energy: -198.092 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.154 local terms energy: -85.281765 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -278.149339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.149339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.213765 (E_RNA) where: Base-Base interactions energy: -199.841 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.004 local terms energy: -78.369648 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -26.483 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: 75 Temperature: 1.200000 Total energy: -274.399483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.797180 (E_RNA) where: Base-Base interactions energy: -195.376 where: short stacking energy: -84.902 Base-Backbone interact. energy: 0.814 local terms energy: -80.235085 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -6.279 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.398 (S_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: 75 Temperature: 1.250000 Total energy: -275.328271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.328271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.841923 (E_RNA) where: Base-Base interactions energy: -184.365 where: short stacking energy: -78.835 Base-Backbone interact. energy: -0.017 local terms energy: -91.460245 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -272.568302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.568302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.692630 (E_RNA) where: Base-Base interactions energy: -192.496 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.587 local terms energy: -79.610071 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -7.237 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -23.370 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -265.605477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.605477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.128632 (E_RNA) where: Base-Base interactions energy: -187.238 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.743 local terms energy: -78.147273 where: bonds (distance) C4'-P energy: -8.045 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -305.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.710609 (E_RNA) where: Base-Base interactions energy: -216.825 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.002 local terms energy: -88.884291 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -299.531423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.531423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.688981 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -87.045 Base-Backbone interact. energy: 1.172 local terms energy: -96.056441 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -23.516 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -289.779528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.779528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.975206 (E_RNA) where: Base-Base interactions energy: -196.168 where: short stacking energy: -86.773 Base-Backbone interact. energy: -0.632 local terms energy: -93.175113 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -291.516446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.516446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.540090 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.098 local terms energy: -91.548726 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -289.855827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.855827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.887871 (E_RNA) where: Base-Base interactions energy: -201.326 where: short stacking energy: -86.750 Base-Backbone interact. energy: -0.101 local terms energy: -88.460524 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -25.656 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: 76 Temperature: 1.150000 Total energy: -284.276358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.524026 (E_RNA) where: Base-Base interactions energy: -204.261 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.000 local terms energy: -80.262904 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -274.681920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.681920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.810694 (E_RNA) where: Base-Base interactions energy: -188.167 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.932 local terms energy: -85.711067 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -23.608 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -277.886750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.886750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.062559 (E_RNA) where: Base-Base interactions energy: -189.782 where: short stacking energy: -78.721 Base-Backbone interact. energy: -0.091 local terms energy: -88.189159 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -268.497405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.497405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731245 (E_RNA) where: Base-Base interactions energy: -193.940 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.003 local terms energy: -74.787594 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -270.662259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.662259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.822585 (E_RNA) where: Base-Base interactions energy: -188.481 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.389 local terms energy: -81.953409 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -298.608606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.608606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.916025 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -89.425 Base-Backbone interact. energy: 2.088 local terms energy: -89.082194 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -28.034 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -297.580426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.580426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.615423 (E_RNA) where: Base-Base interactions energy: -204.319 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.015 local terms energy: -93.280815 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -27.936 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -289.622791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.622791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.793242 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -85.413 Base-Backbone interact. energy: -0.389 local terms energy: -91.246680 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -288.154750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.154750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.640099 (E_RNA) where: Base-Base interactions energy: -193.292 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.078 local terms energy: -95.269482 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -283.766241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.078718 (E_RNA) where: Base-Base interactions energy: -193.333 where: short stacking energy: -81.854 Base-Backbone interact. energy: -0.001 local terms energy: -90.745557 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -277.883256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.883256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.002954 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.001 local terms energy: -82.107978 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -278.422078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.422078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.439724 (E_RNA) where: Base-Base interactions energy: -203.039 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.088 local terms energy: -75.313284 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -10.410 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -28.659 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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -267.365767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.365767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.878805 (E_RNA) where: Base-Base interactions energy: -183.791 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.021 local terms energy: -84.066484 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.513 (S_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: 77 Temperature: 1.300000 Total energy: -261.165678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.165678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.423983 (E_RNA) where: Base-Base interactions energy: -182.136 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.313 local terms energy: -78.974204 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -247.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.998066 (E_RNA) where: Base-Base interactions energy: -176.870 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.762 local terms energy: -70.366153 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -5.333 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -24.279 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -305.225999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.225999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.427820 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -92.865 Base-Backbone interact. energy: -0.255 local terms energy: -88.806478 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -29.180 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -294.790589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.906423 (E_RNA) where: Base-Base interactions energy: -205.003 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.390 local terms energy: -89.512593 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -294.203295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.203295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.501086 (E_RNA) where: Base-Base interactions energy: -197.226 where: short stacking energy: -81.752 Base-Backbone interact. energy: -0.269 local terms energy: -97.005655 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.298 (S_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: 78 Temperature: 1.050000 Total energy: -283.706682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.720166 (E_RNA) where: Base-Base interactions energy: -199.581 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.003 local terms energy: -84.135772 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -289.290301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.290301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.452805 (E_RNA) where: Base-Base interactions energy: -201.583 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.015 local terms energy: -87.855146 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -279.035745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.035745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.188048 (E_RNA) where: Base-Base interactions energy: -200.247 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.002 local terms energy: -78.939007 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -272.835057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.835057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329602 (E_RNA) where: Base-Base interactions energy: -198.880 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.005 local terms energy: -74.444831 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.495 (S_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: 78 Temperature: 1.250000 Total energy: -272.565837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.565837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661930 (E_RNA) where: Base-Base interactions energy: -192.870 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.825 local terms energy: -78.966192 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -276.090908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.090908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221345 (E_RNA) where: Base-Base interactions energy: -187.343 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.005 local terms energy: -88.873122 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -238.735542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.918394 (E_RNA) where: Base-Base interactions energy: -164.119 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.092 local terms energy: -74.707317 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -309.548567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.548567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.636223 (E_RNA) where: Base-Base interactions energy: -208.767 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.766 local terms energy: -100.103618 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -29.442 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -303.462973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.462973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.570122 (E_RNA) where: Base-Base interactions energy: -203.918 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.004 local terms energy: -99.647818 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -290.101169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.101169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.346358 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.003 local terms energy: -87.007215 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.245 (S_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: 79 Temperature: 1.050000 Total energy: -289.669770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.669770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.687316 (E_RNA) where: Base-Base interactions energy: -200.130 where: short stacking energy: -82.325 Base-Backbone interact. energy: 0.443 local terms energy: -90.000837 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -25.350 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -292.417428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.417428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.561046 (E_RNA) where: Base-Base interactions energy: -204.732 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.044 local terms energy: -87.785278 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -26.113 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -284.154770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.154770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.243462 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.000 local terms energy: -85.502069 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -276.626944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.626944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.688621 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.759 local terms energy: -80.303952 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -270.632908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.632908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.465423 (E_RNA) where: Base-Base interactions energy: -181.049 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.000 local terms energy: -90.416016 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.833 (S_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: 79 Temperature: 1.300000 Total energy: -267.259274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.259274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.898983 (E_RNA) where: Base-Base interactions energy: -179.019 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.107 local terms energy: -88.772849 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.640 (S_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: 79 Temperature: 1.350000 Total energy: -242.253841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.253841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.830202 (E_RNA) where: Base-Base interactions energy: -160.463 where: short stacking energy: -63.906 Base-Backbone interact. energy: -0.028 local terms energy: -83.339174 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -303.333222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.333222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.391362 (E_RNA) where: Base-Base interactions energy: -207.392 where: short stacking energy: -92.151 Base-Backbone interact. energy: -0.113 local terms energy: -95.886985 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -26.624 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: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -298.542698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.542698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.639165 (E_RNA) where: Base-Base interactions energy: -203.363 where: short stacking energy: -87.413 Base-Backbone interact. energy: 0.145 local terms energy: -95.421538 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -26.577 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -294.883153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.883153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.903073 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.085 local terms energy: -90.452312 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -27.188 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: 80 Temperature: 1.050000 Total energy: -293.501694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.501694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.619653 (E_RNA) where: Base-Base interactions energy: -205.250 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.336 local terms energy: -88.033609 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -26.119 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -288.877034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.877034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.028436 (E_RNA) where: Base-Base interactions energy: -200.282 where: short stacking energy: -85.854 Base-Backbone interact. energy: -0.601 local terms energy: -88.145878 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -280.526317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.526317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.624323 (E_RNA) where: Base-Base interactions energy: -198.170 where: short stacking energy: -84.379 Base-Backbone interact. energy: -0.037 local terms energy: -82.417282 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -27.207 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: 80 Temperature: 1.200000 Total energy: -279.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.660107 (E_RNA) where: Base-Base interactions energy: -197.260 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.002 local terms energy: -82.398288 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -24.241 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -267.112114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.112114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.189598 (E_RNA) where: Base-Base interactions energy: -187.862 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.229 local terms energy: -79.098631 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -23.096 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -275.020426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.020426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.272318 (E_RNA) where: Base-Base interactions energy: -186.122 where: short stacking energy: -81.952 Base-Backbone interact. energy: -0.044 local terms energy: -89.106352 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -27.969 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -262.801488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.801488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.058125 (E_RNA) where: Base-Base interactions energy: -183.895 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.255 local terms energy: -78.907182 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -308.911102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.911102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.218895 (E_RNA) where: Base-Base interactions energy: -210.346 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.342 local terms energy: -98.530196 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -29.332 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -295.247757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.247757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.429867 (E_RNA) where: Base-Base interactions energy: -203.722 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.003 local terms energy: -91.704360 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -289.288514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.288514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.546445 (E_RNA) where: Base-Base interactions energy: -193.505 where: short stacking energy: -81.177 Base-Backbone interact. energy: 0.588 local terms energy: -96.628871 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -294.458239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.458239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.656444 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.786 local terms energy: -94.023906 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -284.345426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.345426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.462444 (E_RNA) where: Base-Base interactions energy: -194.252 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.022 local terms energy: -90.188747 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -276.630276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.630276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.176553 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.064 local terms energy: -87.523365 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.546 (S_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: 81 Temperature: 1.200000 Total energy: -274.232009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.232009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.393496 (E_RNA) where: Base-Base interactions energy: -191.995 where: short stacking energy: -79.380 Base-Backbone interact. energy: -0.001 local terms energy: -82.398437 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -25.992 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -272.661639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.310727 (E_RNA) where: Base-Base interactions energy: -187.334 where: short stacking energy: -80.327 Base-Backbone interact. energy: -0.056 local terms energy: -85.920597 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.649 (S_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: 81 Temperature: 1.300000 Total energy: -260.209270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.209270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.485572 (E_RNA) where: Base-Base interactions energy: -179.260 where: short stacking energy: -75.016 Base-Backbone interact. energy: 1.065 local terms energy: -82.290252 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -24.968 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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -264.008743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.008743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.040790 (E_RNA) where: Base-Base interactions energy: -180.895 where: short stacking energy: -76.015 Base-Backbone interact. energy: -0.091 local terms energy: -83.055618 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -28.226 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -301.951447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.951447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.975727 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.134 local terms energy: -94.392008 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -293.252662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.252662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.359475 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.107 local terms energy: -94.338079 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -297.192868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.192868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.256445 (E_RNA) where: Base-Base interactions energy: -207.086 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.007 local terms energy: -90.163549 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -26.283 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -286.768574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.768574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.877797 (E_RNA) where: Base-Base interactions energy: -193.859 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.000 local terms energy: -93.018830 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -26.880 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -284.365473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.365473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.463437 (E_RNA) where: Base-Base interactions energy: -193.693 where: short stacking energy: -83.684 Base-Backbone interact. energy: -0.003 local terms energy: -90.767676 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -27.468 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -280.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.820761 (E_RNA) where: Base-Base interactions energy: -196.548 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.501 local terms energy: -83.772292 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -21.083 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -276.970825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.970825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.019628 (E_RNA) where: Base-Base interactions energy: -196.377 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.033 local terms energy: -80.610397 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -26.995 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -275.345650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.345650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.509450 (E_RNA) where: Base-Base interactions energy: -186.419 where: short stacking energy: -81.963 Base-Backbone interact. energy: -0.001 local terms energy: -89.089663 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -259.182688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.182688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.399953 (E_RNA) where: Base-Base interactions energy: -180.447 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.718 local terms energy: -78.234918 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -25.219 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -231.201890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.201890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.658273 (E_RNA) where: Base-Base interactions energy: -162.691 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.006 local terms energy: -68.961408 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -299.260304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.394279 (E_RNA) where: Base-Base interactions energy: -207.841 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.249 local terms energy: -91.303930 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -27.926 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -301.199543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.199543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.219974 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.007 local terms energy: -95.637644 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -26.245 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -298.253109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.253109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.328426 (E_RNA) where: Base-Base interactions energy: -205.493 where: short stacking energy: -91.470 Base-Backbone interact. energy: -0.339 local terms energy: -92.496853 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -27.225 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -282.370090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.370090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.540154 (E_RNA) where: Base-Base interactions energy: -195.983 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.002 local terms energy: -86.555365 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -284.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507933 (E_RNA) where: Base-Base interactions energy: -192.850 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.014 local terms energy: -91.643016 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -27.017 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -283.308644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.308644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.394180 (E_RNA) where: Base-Base interactions energy: -195.802 where: short stacking energy: -76.198 Base-Backbone interact. energy: -0.563 local terms energy: -87.028604 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -25.809 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -272.234411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.234411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.865730 (E_RNA) where: Base-Base interactions energy: -182.412 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.071 local terms energy: -90.382171 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.631 (S_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: 83 Temperature: 1.250000 Total energy: -275.763674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.763674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.886387 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.001 local terms energy: -86.119613 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -261.433317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.433317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.560607 (E_RNA) where: Base-Base interactions energy: -184.857 where: short stacking energy: -78.250 Base-Backbone interact. energy: -0.165 local terms energy: -76.537750 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -222.466616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.466616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.969387 (E_RNA) where: Base-Base interactions energy: -147.793 where: short stacking energy: -58.236 Base-Backbone interact. energy: -0.351 local terms energy: -74.826004 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.503 (S_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: 84 Temperature: 0.900000 Total energy: -301.728347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.728347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.767118 (E_RNA) where: Base-Base interactions energy: -205.515 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.053 local terms energy: -96.199268 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -299.825666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.825666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.858591 (E_RNA) where: Base-Base interactions energy: -201.745 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.079 local terms energy: -98.034171 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -27.237 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -291.236291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.586505 (E_RNA) where: Base-Base interactions energy: -200.495 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.010 local terms energy: -91.081968 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -297.162369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.162369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.268649 (E_RNA) where: Base-Base interactions energy: -208.003 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.000 local terms energy: -89.265436 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -292.820139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.820139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074895 (E_RNA) where: Base-Base interactions energy: -199.232 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.033 local terms energy: -93.809571 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -285.995867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.088172 (E_RNA) where: Base-Base interactions energy: -192.575 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.420 local terms energy: -93.092625 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -280.804550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.804550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.070736 (E_RNA) where: Base-Base interactions energy: -196.385 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.001 local terms energy: -84.684967 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -267.708929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.708929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.799250 (E_RNA) where: Base-Base interactions energy: -180.433 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.163 local terms energy: -87.203628 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -263.341400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.341400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.611956 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.001 local terms energy: -79.113897 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -197.479008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.479008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.791075 (E_RNA) where: Base-Base interactions energy: -141.878 where: short stacking energy: -61.352 Base-Backbone interact. energy: 0.030 local terms energy: -62.942483 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -8.654 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -306.236742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.236742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.319044 (E_RNA) where: Base-Base interactions energy: -208.748 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.521 local terms energy: -97.049514 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -27.804 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -298.841911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.841911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.137139 (E_RNA) where: Base-Base interactions energy: -208.015 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.021 local terms energy: -91.100738 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.295 (S_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: 85 Temperature: 1.000000 Total energy: -294.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.570756 (E_RNA) where: Base-Base interactions energy: -200.698 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.249 local terms energy: -93.624008 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -26.044 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -291.231433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.231433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236196 (E_RNA) where: Base-Base interactions energy: -199.161 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.191 local terms energy: -91.883940 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -285.200103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.200103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.613726 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.122 local terms energy: -87.626290 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.414 (S_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: 85 Temperature: 1.150000 Total energy: -285.747905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.747905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.816947 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.008 local terms energy: -89.997961 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -26.358 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: 85 Temperature: 1.200000 Total energy: -279.474198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.474198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.532184 (E_RNA) where: Base-Base interactions energy: -181.673 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.132 local terms energy: -97.727614 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -270.537028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.537028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.934892 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -77.736 Base-Backbone interact. energy: -0.083 local terms energy: -80.793055 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -269.981050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.981050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.133643 (E_RNA) where: Base-Base interactions energy: -197.660 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.103 local terms energy: -72.370819 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -271.527023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.273475 (E_RNA) where: Base-Base interactions energy: -180.362 where: short stacking energy: -83.509 Base-Backbone interact. energy: -0.001 local terms energy: -91.910061 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.746 (S_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: 86 Temperature: 0.900000 Total energy: -306.158572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158572 (E_RNA) where: Base-Base interactions energy: -205.078 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.514 local terms energy: -100.566747 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -293.080151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.080151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.437849 (E_RNA) where: Base-Base interactions energy: -200.936 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.002 local terms energy: -92.500190 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -29.339 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -294.150837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.150837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.163720 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -88.490 Base-Backbone interact. energy: -0.105 local terms energy: -89.098467 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -285.173040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.173040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.427752 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.014 local terms energy: -80.170888 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -286.256504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.256504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.428835 (E_RNA) where: Base-Base interactions energy: -197.329 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.462 local terms energy: -88.637846 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -26.374 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -280.907538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.907538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.171588 (E_RNA) where: Base-Base interactions energy: -190.642 where: short stacking energy: -85.878 Base-Backbone interact. energy: -0.613 local terms energy: -89.916680 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -275.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.814214 (E_RNA) where: Base-Base interactions energy: -188.748 where: short stacking energy: -86.292 Base-Backbone interact. energy: -0.081 local terms energy: -86.984752 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -274.980774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.980774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.239398 (E_RNA) where: Base-Base interactions energy: -189.518 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.001 local terms energy: -85.721279 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -247.466263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.466263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.774407 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.215 local terms energy: -59.601070 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -23.450 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -258.875621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.875621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.389486 (E_RNA) where: Base-Base interactions energy: -173.382 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.709 local terms energy: -85.299174 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.514 (S_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: 87 Temperature: 0.900000 Total energy: -300.803315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.803315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.118502 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -92.524 Base-Backbone interact. energy: -0.004 local terms energy: -96.105990 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -296.177219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.177219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.326603 (E_RNA) where: Base-Base interactions energy: -203.020 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.006 local terms energy: -93.300783 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -292.249177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.249177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.377981 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.070 local terms energy: -85.430024 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -25.738 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -286.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.262328 (E_RNA) where: Base-Base interactions energy: -189.225 where: short stacking energy: -78.313 Base-Backbone interact. energy: -0.005 local terms energy: -97.032314 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -278.788310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.788310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.047992 (E_RNA) where: Base-Base interactions energy: -195.088 where: short stacking energy: -83.691 Base-Backbone interact. energy: 2.061 local terms energy: -86.020712 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -279.094478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.094478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.208330 (E_RNA) where: Base-Base interactions energy: -198.874 where: short stacking energy: -82.450 Base-Backbone interact. energy: -0.049 local terms energy: -80.285650 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -276.688097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.688097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033645 (E_RNA) where: Base-Base interactions energy: -199.509 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.732 local terms energy: -76.792708 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.346 (S_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: 87 Temperature: 1.250000 Total energy: -274.446880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.446880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.840247 (E_RNA) where: Base-Base interactions energy: -193.001 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.039 local terms energy: -81.800260 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -263.973030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.973030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.229171 (E_RNA) where: Base-Base interactions energy: -178.108 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.316 local terms energy: -85.804521 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -266.033133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.033133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.388951 (E_RNA) where: Base-Base interactions energy: -177.392 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.711 local terms energy: -88.285560 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -301.894255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.894255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.894255 (E_RNA) where: Base-Base interactions energy: -208.263 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.099 local terms energy: -93.532458 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: -0.000 (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: 88 Temperature: 0.950000 Total energy: -302.281026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.281026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.360129 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -87.790 Base-Backbone interact. energy: -0.000 local terms energy: -93.928149 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -297.438634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.438634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.491338 (E_RNA) where: Base-Base interactions energy: -200.009 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.099 local terms energy: -97.382848 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -28.016 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -291.724021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.724021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.018858 (E_RNA) where: Base-Base interactions energy: -198.254 where: short stacking energy: -85.258 Base-Backbone interact. energy: 0.348 local terms energy: -94.112358 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.295 (S_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: 88 Temperature: 1.100000 Total energy: -287.872280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.872280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.965184 (E_RNA) where: Base-Base interactions energy: -195.009 where: short stacking energy: -84.683 Base-Backbone interact. energy: -0.452 local terms energy: -92.504444 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -28.223 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -288.742466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.742466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.797900 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.003 local terms energy: -87.069557 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -278.558419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.558419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.993738 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.081 local terms energy: -90.777178 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.435 (S_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: 88 Temperature: 1.250000 Total energy: -279.342587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.342587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.473580 (E_RNA) where: Base-Base interactions energy: -188.474 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.002 local terms energy: -90.998136 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -26.045 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -262.184546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.184546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.309269 (E_RNA) where: Base-Base interactions energy: -181.047 where: short stacking energy: -73.626 Base-Backbone interact. energy: -0.347 local terms energy: -80.915014 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -262.804557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.804557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.967888 (E_RNA) where: Base-Base interactions energy: -183.776 where: short stacking energy: -79.150 Base-Backbone interact. energy: -0.466 local terms energy: -78.725816 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -304.130507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.130507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.214715 (E_RNA) where: Base-Base interactions energy: -212.579 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.059 local terms energy: -91.577517 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -292.328851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.328851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.542482 (E_RNA) where: Base-Base interactions energy: -193.364 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.004 local terms energy: -99.174618 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -295.650337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.650337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.686187 (E_RNA) where: Base-Base interactions energy: -201.923 where: short stacking energy: -89.508 Base-Backbone interact. energy: -0.215 local terms energy: -93.548260 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -290.233562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.233562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.535415 (E_RNA) where: Base-Base interactions energy: -198.466 where: short stacking energy: -85.997 Base-Backbone interact. energy: -0.048 local terms energy: -92.021535 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.302 (S_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: 89 Temperature: 1.100000 Total energy: -283.188481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.188481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.389306 (E_RNA) where: Base-Base interactions energy: -199.078 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.001 local terms energy: -84.309537 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -23.849 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -280.484195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.484195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.716212 (E_RNA) where: Base-Base interactions energy: -196.233 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.374 local terms energy: -84.109680 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -280.695275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.695275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.023940 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.074 local terms energy: -89.876443 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -267.905329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.905329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.214172 (E_RNA) where: Base-Base interactions energy: -188.824 where: short stacking energy: -79.013 Base-Backbone interact. energy: -0.085 local terms energy: -79.305721 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.309 (S_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: 89 Temperature: 1.300000 Total energy: -270.048087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.048087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.114305 (E_RNA) where: Base-Base interactions energy: -183.095 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.035 local terms energy: -86.984474 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -23.067 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -259.323614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.323614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.412013 (E_RNA) where: Base-Base interactions energy: -187.873 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.047 local terms energy: -71.492839 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -24.292 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -300.624606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.624606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.718288 (E_RNA) where: Base-Base interactions energy: -207.927 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.168 local terms energy: -92.623418 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -300.129524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.339304 (E_RNA) where: Base-Base interactions energy: -201.699 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.002 local terms energy: -98.638724 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -294.716113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.760932 (E_RNA) where: Base-Base interactions energy: -203.892 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.100 local terms energy: -90.769400 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -293.075280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.075280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.372133 (E_RNA) where: Base-Base interactions energy: -200.306 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.021 local terms energy: -93.045680 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -288.249503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.249503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.422361 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -83.915 Base-Backbone interact. energy: -0.006 local terms energy: -87.182932 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -283.719281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.719281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.855054 (E_RNA) where: Base-Base interactions energy: -192.035 where: short stacking energy: -76.175 Base-Backbone interact. energy: -0.023 local terms energy: -91.796979 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -281.010310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.010310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.045064 (E_RNA) where: Base-Base interactions energy: -198.221 where: short stacking energy: -80.598 Base-Backbone interact. energy: 1.249 local terms energy: -84.072212 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -271.486772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.486772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.749047 (E_RNA) where: Base-Base interactions energy: -189.107 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.139 local terms energy: -82.503358 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -274.060318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.060318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.389163 (E_RNA) where: Base-Base interactions energy: -195.370 where: short stacking energy: -89.478 Base-Backbone interact. energy: 0.007 local terms energy: -79.027053 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -264.789231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.789231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.059909 (E_RNA) where: Base-Base interactions energy: -177.035 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.259 local terms energy: -87.765458 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -312.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.381404 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.013 local terms energy: -99.706959 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -30.087 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -298.041610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.041610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.347801 (E_RNA) where: Base-Base interactions energy: -206.189 where: short stacking energy: -90.223 Base-Backbone interact. energy: -0.007 local terms energy: -92.151902 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -28.925 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -303.241440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.241440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.514616 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.557 local terms energy: -101.657084 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -286.666995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.666995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.751669 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -81.184 Base-Backbone interact. energy: -0.084 local terms energy: -91.006185 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -28.341 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -284.773095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.773095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.285748 (E_RNA) where: Base-Base interactions energy: -195.575 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.111 local terms energy: -89.600062 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.513 (S_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: 91 Temperature: 1.150000 Total energy: -278.165980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.165980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.346649 (E_RNA) where: Base-Base interactions energy: -192.453 where: short stacking energy: -83.270 Base-Backbone interact. energy: 0.288 local terms energy: -86.181939 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -271.988731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.287299 (E_RNA) where: Base-Base interactions energy: -187.659 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.002 local terms energy: -84.625492 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -276.075000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.075000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.383271 (E_RNA) where: Base-Base interactions energy: -188.794 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.069 local terms energy: -87.519504 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -25.348 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -275.214771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.214771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.310952 (E_RNA) where: Base-Base interactions energy: -184.002 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.083 local terms energy: -91.225893 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -24.780 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -260.870555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346624 (E_RNA) where: Base-Base interactions energy: -176.547 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.729 local terms energy: -84.070865 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -298.041081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.041081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.106842 (E_RNA) where: Base-Base interactions energy: -207.319 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.041 local terms energy: -90.747181 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -29.509 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -294.105688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.105688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.239106 (E_RNA) where: Base-Base interactions energy: -197.657 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.643 local terms energy: -95.939313 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -292.513614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.513614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.589743 (E_RNA) where: Base-Base interactions energy: -197.505 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.102 local terms energy: -94.983434 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -28.856 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -283.878852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.878852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038098 (E_RNA) where: Base-Base interactions energy: -197.001 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.200 local terms energy: -86.836539 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -27.393 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -283.216396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.336111 (E_RNA) where: Base-Base interactions energy: -200.597 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.077 local terms energy: -82.662827 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -28.215 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: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -284.458657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.458657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.672451 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.118 local terms energy: -90.846983 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -282.407992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.512070 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.292 local terms energy: -86.519103 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -264.551324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.551324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.889032 (E_RNA) where: Base-Base interactions energy: -184.715 where: short stacking energy: -78.134 Base-Backbone interact. energy: 3.029 local terms energy: -83.202816 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.338 (S_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: 92 Temperature: 1.300000 Total energy: -273.363631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.363631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.539052 (E_RNA) where: Base-Base interactions energy: -189.226 where: short stacking energy: -80.369 Base-Backbone interact. energy: -0.001 local terms energy: -84.312113 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -255.220014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.220014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.359914 (E_RNA) where: Base-Base interactions energy: -181.384 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.033 local terms energy: -73.942911 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -25.692 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: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -301.038676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.038676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.093803 (E_RNA) where: Base-Base interactions energy: -208.441 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.004 local terms energy: -92.649791 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -27.366 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: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -297.837082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.837082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.976915 (E_RNA) where: Base-Base interactions energy: -211.687 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.003 local terms energy: -86.287709 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -294.293487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.293487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.324398 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.181 local terms energy: -91.345834 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -290.842935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.842935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.960303 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.001 local terms energy: -88.701510 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -26.072 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -286.886827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.886827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.056726 (E_RNA) where: Base-Base interactions energy: -198.087 where: short stacking energy: -82.181 Base-Backbone interact. energy: -0.004 local terms energy: -88.965036 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -280.721886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.721886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.871207 (E_RNA) where: Base-Base interactions energy: -197.283 where: short stacking energy: -85.774 Base-Backbone interact. energy: 0.441 local terms energy: -84.029734 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -275.655239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.655239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.837122 (E_RNA) where: Base-Base interactions energy: -188.083 where: short stacking energy: -78.663 Base-Backbone interact. energy: -0.008 local terms energy: -87.746435 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -279.438526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.438526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.477966 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -74.772 Base-Backbone interact. energy: 0.270 local terms energy: -88.443548 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -273.114575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.114575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.324878 (E_RNA) where: Base-Base interactions energy: -189.468 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.225 local terms energy: -83.631502 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.210 (S_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: 93 Temperature: 1.350000 Total energy: -253.429989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.429989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.869926 (E_RNA) where: Base-Base interactions energy: -171.901 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.130 local terms energy: -81.838691 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.440 (S_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: 94 Temperature: 0.900000 Total energy: -302.778565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.941955 (E_RNA) where: Base-Base interactions energy: -211.153 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.321 local terms energy: -91.468110 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -305.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.962426 (E_RNA) where: Base-Base interactions energy: -209.552 where: short stacking energy: -89.316 Base-Backbone interact. energy: -0.186 local terms energy: -96.224605 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -293.744346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.744346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.776802 (E_RNA) where: Base-Base interactions energy: -197.969 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.749 local terms energy: -95.059031 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -25.513 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -294.409224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.409224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.420958 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.002 local terms energy: -89.346492 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -26.367 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -288.256887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.256887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.192332 (E_RNA) where: Base-Base interactions energy: -197.152 where: short stacking energy: -85.011 Base-Backbone interact. energy: -0.001 local terms energy: -92.039423 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.935 (S_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: 94 Temperature: 1.150000 Total energy: -291.850063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.850063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.475162 (E_RNA) where: Base-Base interactions energy: -197.829 where: short stacking energy: -86.412 Base-Backbone interact. energy: -0.001 local terms energy: -94.645031 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.625 (S_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: 94 Temperature: 1.200000 Total energy: -278.146041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.146041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.320272 (E_RNA) where: Base-Base interactions energy: -196.006 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.092 local terms energy: -82.222672 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -25.041 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -268.935383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.935383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.418792 (E_RNA) where: Base-Base interactions energy: -189.487 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.062 local terms energy: -79.870020 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.483 (S_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: -269.058679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.058679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.160593 (E_RNA) where: Base-Base interactions energy: -187.382 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.124 local terms energy: -81.654666 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -266.910703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.910703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.526691 (E_RNA) where: Base-Base interactions energy: -184.873 where: short stacking energy: -80.675 Base-Backbone interact. energy: 0.890 local terms energy: -83.544423 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.616 (S_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: 95 Temperature: 0.900000 Total energy: -300.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.562242 (E_RNA) where: Base-Base interactions energy: -204.712 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.448 local terms energy: -95.402726 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.322 (S_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: 95 Temperature: 0.950000 Total energy: -301.237645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.237645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.310341 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.291 local terms energy: -91.742598 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -27.420 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -290.947495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.947495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.022224 (E_RNA) where: Base-Base interactions energy: -201.022 where: short stacking energy: -85.282 Base-Backbone interact. energy: -0.299 local terms energy: -89.700850 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -27.227 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -293.615480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.615480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.722816 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.002 local terms energy: -91.873799 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -288.524448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.524448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.819167 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -80.584 Base-Backbone interact. energy: -0.005 local terms energy: -91.957500 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.295 (S_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: 95 Temperature: 1.150000 Total energy: -285.094682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.094682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.665230 (E_RNA) where: Base-Base interactions energy: -192.747 where: short stacking energy: -87.093 Base-Backbone interact. energy: -0.113 local terms energy: -92.805411 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.571 (S_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: 95 Temperature: 1.200000 Total energy: -278.083927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.083927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.144752 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.005 local terms energy: -83.408531 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -273.480250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.480250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.543413 (E_RNA) where: Base-Base interactions energy: -192.514 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.001 local terms energy: -81.027924 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -271.035295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.035295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.295635 (E_RNA) where: Base-Base interactions energy: -181.925 where: short stacking energy: -78.963 Base-Backbone interact. energy: -0.129 local terms energy: -89.241635 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -265.662390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.662390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.788177 (E_RNA) where: Base-Base interactions energy: -188.121 where: short stacking energy: -83.727 Base-Backbone interact. energy: 1.600 local terms energy: -79.267215 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -23.128 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -304.649256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.649256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.822925 (E_RNA) where: Base-Base interactions energy: -209.982 where: short stacking energy: -90.060 Base-Backbone interact. energy: -0.352 local terms energy: -94.488872 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -29.796 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -300.442673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.442673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.687050 (E_RNA) where: Base-Base interactions energy: -209.989 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.096 local terms energy: -90.601517 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -291.081386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.081386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.242062 (E_RNA) where: Base-Base interactions energy: -195.858 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.008 local terms energy: -95.376112 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -24.810 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -290.082155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.082155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.225475 (E_RNA) where: Base-Base interactions energy: -202.204 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.003 local terms energy: -88.018978 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -284.326795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.326795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.810056 (E_RNA) where: Base-Base interactions energy: -192.322 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.068 local terms energy: -92.419976 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.483 (S_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: 96 Temperature: 1.150000 Total energy: -284.990616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.990616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.120335 (E_RNA) where: Base-Base interactions energy: -196.097 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.042 local terms energy: -88.981257 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -23.292 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -278.658372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.658372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.902008 (E_RNA) where: Base-Base interactions energy: -189.440 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.470 local terms energy: -88.991607 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -273.482736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.482736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.614478 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -82.375 Base-Backbone interact. energy: -0.495 local terms energy: -82.063718 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -264.319835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.786361 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -76.286 Base-Backbone interact. energy: 0.059 local terms energy: -75.472493 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.467 (S_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: 96 Temperature: 1.350000 Total energy: -259.129756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.129756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.348732 (E_RNA) where: Base-Base interactions energy: -176.204 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.629 local terms energy: -82.515352 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.219 (S_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: 97 Temperature: 0.900000 Total energy: -300.955911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.955911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.099611 (E_RNA) where: Base-Base interactions energy: -210.198 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.021 local terms energy: -90.880452 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -26.455 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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -299.469584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.469584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.504635 (E_RNA) where: Base-Base interactions energy: -209.476 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.007 local terms energy: -90.021588 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -25.401 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -300.677876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.677876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.719824 (E_RNA) where: Base-Base interactions energy: -213.054 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.001 local terms energy: -87.665087 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -26.776 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -290.096990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.560437 (E_RNA) where: Base-Base interactions energy: -200.056 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.045 local terms energy: -90.459903 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -291.811938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.811938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.907339 (E_RNA) where: Base-Base interactions energy: -200.114 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.001 local terms energy: -91.792297 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -26.487 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -280.356651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.356651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.561413 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.001 local terms energy: -90.610251 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -275.889384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.889384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.258748 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.619 local terms energy: -82.025652 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.369 (S_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: 97 Temperature: 1.250000 Total energy: -269.561926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.561926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.675480 (E_RNA) where: Base-Base interactions energy: -195.342 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.010 local terms energy: -74.323183 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -265.277872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.277872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.595361 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -80.214 Base-Backbone interact. energy: 0.888 local terms energy: -74.538537 where: bonds (distance) C4'-P energy: -8.178 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -262.230976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.230976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.392008 (E_RNA) where: Base-Base interactions energy: -178.827 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.181 local terms energy: -83.383434 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -24.968 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: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -298.583316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.583316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.808433 (E_RNA) where: Base-Base interactions energy: -204.650 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.290 local terms energy: -93.868951 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -298.299279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.299279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.305728 (E_RNA) where: Base-Base interactions energy: -209.995 where: short stacking energy: -95.676 Base-Backbone interact. energy: -0.579 local terms energy: -87.732456 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -25.841 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -294.647065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.647065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.713718 (E_RNA) where: Base-Base interactions energy: -208.079 where: short stacking energy: -86.192 Base-Backbone interact. energy: 1.453 local terms energy: -88.087163 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -293.401758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.401758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.605306 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -90.156 Base-Backbone interact. energy: 0.212 local terms energy: -90.346516 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -283.895705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.895705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.085515 (E_RNA) where: Base-Base interactions energy: -201.383 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.070 local terms energy: -82.631979 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -25.207 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -280.903517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.164870 (E_RNA) where: Base-Base interactions energy: -189.359 where: short stacking energy: -74.852 Base-Backbone interact. energy: 0.232 local terms energy: -92.038104 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -281.631535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.631535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.035746 (E_RNA) where: Base-Base interactions energy: -197.119 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.439 local terms energy: -84.478147 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.404 (S_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: 98 Temperature: 1.250000 Total energy: -276.664990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.840885 (E_RNA) where: Base-Base interactions energy: -190.080 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.325 local terms energy: -86.436009 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -266.744466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.744466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.850287 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -74.258 Base-Backbone interact. energy: -0.074 local terms energy: -88.867493 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -270.016931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.016931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.269923 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.377 local terms energy: -81.586197 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -303.553755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.553755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.554884 (E_RNA) where: Base-Base interactions energy: -214.038 where: short stacking energy: -93.423 Base-Backbone interact. energy: -0.001 local terms energy: -89.515555 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -27.127 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -297.807512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.807512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.991562 (E_RNA) where: Base-Base interactions energy: -208.441 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.000 local terms energy: -89.550533 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -291.500719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.500719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.739236 (E_RNA) where: Base-Base interactions energy: -203.945 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.059 local terms energy: -87.734773 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -286.184798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.184798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.409331 (E_RNA) where: Base-Base interactions energy: -197.900 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.103 local terms energy: -88.406356 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -289.914820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.914820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.046932 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.101 local terms energy: -86.424244 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -284.842348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.842348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.906997 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -88.064 Base-Backbone interact. energy: -0.563 local terms energy: -80.865325 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -22.545 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -279.897424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.897424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.986921 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.132 local terms energy: -89.891665 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -272.639105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.639105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.750048 (E_RNA) where: Base-Base interactions energy: -183.219 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.602 local terms energy: -88.929229 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -24.175 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: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -276.492628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.492628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.927806 (E_RNA) where: Base-Base interactions energy: -187.687 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.713 local terms energy: -88.528166 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.435 (S_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: 99 Temperature: 1.350000 Total energy: -248.108398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.108398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.730775 (E_RNA) where: Base-Base interactions energy: -178.825 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.404 local terms energy: -69.501729 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -305.521502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.521502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.584733 (E_RNA) where: Base-Base interactions energy: -210.930 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.004 local terms energy: -94.651541 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -292.546311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.546311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.715781 (E_RNA) where: Base-Base interactions energy: -202.036 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.069 local terms energy: -90.610386 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -296.431763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.431763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.460565 (E_RNA) where: Base-Base interactions energy: -203.215 where: short stacking energy: -86.315 Base-Backbone interact. energy: -0.102 local terms energy: -93.143061 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -290.429212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.429212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.933935 (E_RNA) where: Base-Base interactions energy: -206.079 where: short stacking energy: -91.696 Base-Backbone interact. energy: -0.096 local terms energy: -84.758818 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.505 (S_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: 100 Temperature: 1.100000 Total energy: -289.447081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.751643 (E_RNA) where: Base-Base interactions energy: -203.152 where: short stacking energy: -90.077 Base-Backbone interact. energy: -0.001 local terms energy: -86.598560 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -279.557705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.557705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.816926 (E_RNA) where: Base-Base interactions energy: -198.841 where: short stacking energy: -86.445 Base-Backbone interact. energy: -0.014 local terms energy: -80.961782 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -277.416229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.416229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.480243 (E_RNA) where: Base-Base interactions energy: -197.446 where: short stacking energy: -81.831 Base-Backbone interact. energy: -0.281 local terms energy: -79.753834 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -272.092019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.092019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.751848 (E_RNA) where: Base-Base interactions energy: -186.938 where: short stacking energy: -80.899 Base-Backbone interact. energy: -0.010 local terms energy: -85.803858 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.660 (S_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: 100 Temperature: 1.300000 Total energy: -269.928263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.928263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.501622 (E_RNA) where: Base-Base interactions energy: -192.020 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.009 local terms energy: -78.472144 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.573 (S_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: 100 Temperature: 1.350000 Total energy: -221.216356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.665124 (E_RNA) where: Base-Base interactions energy: -153.190 where: short stacking energy: -64.680 Base-Backbone interact. energy: -0.012 local terms energy: -68.463153 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -302.072520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.072520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.121873 (E_RNA) where: Base-Base interactions energy: -203.963 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.002 local terms energy: -98.156541 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -295.023141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.023141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.286558 (E_RNA) where: Base-Base interactions energy: -205.195 where: short stacking energy: -89.827 Base-Backbone interact. energy: -0.103 local terms energy: -89.988446 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -26.143 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -296.426353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.426353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.499090 (E_RNA) where: Base-Base interactions energy: -206.604 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.498 local terms energy: -89.397407 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -291.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.425140 (E_RNA) where: Base-Base interactions energy: -207.528 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.020 local terms energy: -83.876728 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -23.314 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -284.287894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.287894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.355138 (E_RNA) where: Base-Base interactions energy: -190.593 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.074 local terms energy: -93.688933 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.120 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -280.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.301392 (E_RNA) where: Base-Base interactions energy: -185.874 where: short stacking energy: -85.188 Base-Backbone interact. energy: -0.012 local terms energy: -94.414592 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -26.969 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -279.562744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.562744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.694155 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.069 local terms energy: -83.122786 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -276.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.656661 (E_RNA) where: Base-Base interactions energy: -198.815 where: short stacking energy: -82.894 Base-Backbone interact. energy: -0.588 local terms energy: -77.253541 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -265.349170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.461709 (E_RNA) where: Base-Base interactions energy: -176.217 where: short stacking energy: -75.353 Base-Backbone interact. energy: -0.296 local terms energy: -88.948966 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -261.594192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.594192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.640596 (E_RNA) where: Base-Base interactions energy: -181.533 where: short stacking energy: -72.375 Base-Backbone interact. energy: -0.003 local terms energy: -80.104544 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -305.712638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.712638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.870492 (E_RNA) where: Base-Base interactions energy: -205.894 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.228 local terms energy: -99.748508 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -28.962 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -297.191415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.191415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288449 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.022 local terms energy: -92.516069 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -23.933 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -294.778154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.778154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849145 (E_RNA) where: Base-Base interactions energy: -207.345 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.463 local terms energy: -87.040999 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -290.127414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.127414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.390831 (E_RNA) where: Base-Base interactions energy: -197.672 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.106 local terms energy: -92.612394 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -28.615 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -287.258872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.258872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.277503 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.738 local terms energy: -87.032028 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -283.617316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.617316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.653042 (E_RNA) where: Base-Base interactions energy: -201.493 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.028 local terms energy: -82.131908 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -26.765 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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -279.900463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.900463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.058197 (E_RNA) where: Base-Base interactions energy: -196.568 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.274 local terms energy: -83.216505 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -26.557 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -269.677055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.677055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.805900 (E_RNA) where: Base-Base interactions energy: -192.355 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.006 local terms energy: -77.444761 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -27.526 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -272.383363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.383363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.570320 (E_RNA) where: Base-Base interactions energy: -186.429 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.078 local terms energy: -86.063869 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -266.358854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.358854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.813378 (E_RNA) where: Base-Base interactions energy: -183.865 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.368 local terms energy: -82.579977 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.455 (S_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: 103 Temperature: 0.900000 Total energy: -303.487608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.677373 (E_RNA) where: Base-Base interactions energy: -206.054 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.266 local terms energy: -97.356920 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -301.168749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.214510 (E_RNA) where: Base-Base interactions energy: -207.962 where: short stacking energy: -87.723 Base-Backbone interact. energy: 0.633 local terms energy: -93.886307 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -297.932380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.932380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.981343 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.004 local terms energy: -84.919252 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -294.327044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.327044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.421058 (E_RNA) where: Base-Base interactions energy: -200.325 where: short stacking energy: -91.255 Base-Backbone interact. energy: -0.081 local terms energy: -94.015043 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -26.052 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -300.062449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.062449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.108312 (E_RNA) where: Base-Base interactions energy: -208.149 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.012 local terms energy: -91.947025 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -279.187031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.187031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.217715 (E_RNA) where: Base-Base interactions energy: -187.426 where: short stacking energy: -82.954 Base-Backbone interact. energy: 0.295 local terms energy: -92.086101 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -26.508 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -278.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523354 (E_RNA) where: Base-Base interactions energy: -194.311 where: short stacking energy: -84.553 Base-Backbone interact. energy: -0.000 local terms energy: -84.212391 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -267.934587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.934587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.320577 (E_RNA) where: Base-Base interactions energy: -183.417 where: short stacking energy: -76.345 Base-Backbone interact. energy: -0.105 local terms energy: -84.798769 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.386 (S_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: 103 Temperature: 1.300000 Total energy: -270.097394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.097394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.420697 (E_RNA) where: Base-Base interactions energy: -190.826 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.101 local terms energy: -79.493558 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -24.355 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -264.921739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.921739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.179416 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.755 local terms energy: -84.281439 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -296.200785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.200785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.231650 (E_RNA) where: Base-Base interactions energy: -202.172 where: short stacking energy: -88.976 Base-Backbone interact. energy: -0.084 local terms energy: -93.975003 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -300.647710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.647710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.732911 (E_RNA) where: Base-Base interactions energy: -207.992 where: short stacking energy: -89.503 Base-Backbone interact. energy: -0.127 local terms energy: -92.614068 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -26.063 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -298.159921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.159921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.322430 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.827 local terms energy: -85.085671 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -291.829748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.829748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.942408 (E_RNA) where: Base-Base interactions energy: -205.211 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.126 local terms energy: -86.605464 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -288.366237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.366237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.637743 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.042 local terms energy: -88.547694 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -287.395486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.395486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.424619 (E_RNA) where: Base-Base interactions energy: -203.377 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.063 local terms energy: -83.984096 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -278.321719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.321719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.561875 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.158 local terms energy: -87.010129 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -271.930858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.930858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.476285 (E_RNA) where: Base-Base interactions energy: -191.162 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.096 local terms energy: -81.218270 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -269.765738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.765738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.118363 (E_RNA) where: Base-Base interactions energy: -185.547 where: short stacking energy: -79.767 Base-Backbone interact. energy: -0.013 local terms energy: -84.558747 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -269.482790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.482790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.379886 (E_RNA) where: Base-Base interactions energy: -186.996 where: short stacking energy: -83.532 Base-Backbone interact. energy: -0.014 local terms energy: -83.370700 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.897 (S_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: 105 Temperature: 0.900000 Total energy: -297.746590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.991530 (E_RNA) where: Base-Base interactions energy: -200.578 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.247 local terms energy: -97.166142 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.245 (S_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: 105 Temperature: 0.950000 Total energy: -303.301487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.301487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.602676 (E_RNA) where: Base-Base interactions energy: -205.242 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.002 local terms energy: -98.358387 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -298.086778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.202891 (E_RNA) where: Base-Base interactions energy: -202.736 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.588 local terms energy: -94.878147 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -291.890675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.890675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.941187 (E_RNA) where: Base-Base interactions energy: -201.039 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.097 local terms energy: -90.805051 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -288.313587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.313587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.541407 (E_RNA) where: Base-Base interactions energy: -198.656 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.182 local terms energy: -89.703568 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -282.189484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.189484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.216592 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.074 local terms energy: -87.340603 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -27.559 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -276.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.170797 (E_RNA) where: Base-Base interactions energy: -192.607 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.137 local terms energy: -84.426182 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.711 (S_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: 105 Temperature: 1.250000 Total energy: -269.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.415971 (E_RNA) where: Base-Base interactions energy: -192.136 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.691 local terms energy: -76.588294 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -24.881 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: 105 Temperature: 1.300000 Total energy: -268.814299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.814299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.657575 (E_RNA) where: Base-Base interactions energy: -185.852 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.523 local terms energy: -83.282868 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.843 (S_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: 105 Temperature: 1.350000 Total energy: -273.778683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.778683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.265422 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.006 local terms energy: -79.810421 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.487 (S_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: 106 Temperature: 0.900000 Total energy: -300.626046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.787138 (E_RNA) where: Base-Base interactions energy: -198.772 where: short stacking energy: -92.758 Base-Backbone interact. energy: 0.630 local terms energy: -102.645286 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -24.478 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -301.419628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.419628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.512358 (E_RNA) where: Base-Base interactions energy: -205.352 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.439 local terms energy: -95.721738 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -292.467897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.467897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.518277 (E_RNA) where: Base-Base interactions energy: -202.944 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.373 local terms energy: -89.201643 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -28.570 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -285.266352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.266352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.438702 (E_RNA) where: Base-Base interactions energy: -192.002 where: short stacking energy: -80.963 Base-Backbone interact. energy: 0.550 local terms energy: -93.986119 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -24.103 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -288.352309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.352309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548860 (E_RNA) where: Base-Base interactions energy: -192.329 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.106 local terms energy: -96.113919 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -282.822546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.822546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.354925 (E_RNA) where: Base-Base interactions energy: -194.884 where: short stacking energy: -87.922 Base-Backbone interact. energy: 0.026 local terms energy: -88.496363 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.532 (S_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: 106 Temperature: 1.200000 Total energy: -271.707827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.707827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.948295 (E_RNA) where: Base-Base interactions energy: -193.335 where: short stacking energy: -83.086 Base-Backbone interact. energy: -0.062 local terms energy: -78.551525 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -275.795609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.795609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216667 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.158 local terms energy: -91.918733 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.421 (S_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: 106 Temperature: 1.300000 Total energy: -267.219120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.219120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.813107 (E_RNA) where: Base-Base interactions energy: -188.919 where: short stacking energy: -75.776 Base-Backbone interact. energy: -0.368 local terms energy: -78.526193 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.594 (S_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: 106 Temperature: 1.350000 Total energy: -268.038639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.038639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.179275 (E_RNA) where: Base-Base interactions energy: -187.555 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.012 local terms energy: -80.612262 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -5.001 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -25.824 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: 107 Temperature: 0.900000 Total energy: -305.949943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.949943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.036670 (E_RNA) where: Base-Base interactions energy: -201.137 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.106 local terms energy: -104.793561 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -295.909080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.909080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.136504 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.020 local terms energy: -95.015002 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -294.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.658605 (E_RNA) where: Base-Base interactions energy: -201.509 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.097 local terms energy: -93.052450 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -26.847 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -285.360880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.360880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.513006 (E_RNA) where: Base-Base interactions energy: -195.702 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.061 local terms energy: -89.750008 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -289.897701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.897701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.326565 (E_RNA) where: Base-Base interactions energy: -206.792 where: short stacking energy: -83.682 Base-Backbone interact. energy: -0.648 local terms energy: -82.885807 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.429 (S_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: 107 Temperature: 1.150000 Total energy: -279.991973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.991973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.039997 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -83.564 Base-Backbone interact. energy: -0.213 local terms energy: -81.412483 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -269.449596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.449596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.527675 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.008 local terms energy: -77.685387 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -21.592 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: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -273.588655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.859605 (E_RNA) where: Base-Base interactions energy: -191.660 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.160 local terms energy: -82.039434 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -257.933673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.933673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.426402 (E_RNA) where: Base-Base interactions energy: -176.496 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.096 local terms energy: -81.834142 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -257.811127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.811127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.896504 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.221 local terms energy: -78.991703 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -304.311432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.311432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.523931 (E_RNA) where: Base-Base interactions energy: -204.138 where: short stacking energy: -89.673 Base-Backbone interact. energy: -0.101 local terms energy: -100.285739 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -294.367623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.367623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.408306 (E_RNA) where: Base-Base interactions energy: -198.771 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.001 local terms energy: -95.637196 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -27.923 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -294.539201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.539201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.787497 (E_RNA) where: Base-Base interactions energy: -206.395 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.068 local terms energy: -88.325013 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -284.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.722595 (E_RNA) where: Base-Base interactions energy: -192.793 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.302 local terms energy: -91.627816 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -286.515716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.515716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.637953 (E_RNA) where: Base-Base interactions energy: -196.842 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.001 local terms energy: -89.795555 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -25.570 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -279.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.052152 (E_RNA) where: Base-Base interactions energy: -200.330 where: short stacking energy: -85.885 Base-Backbone interact. energy: -0.613 local terms energy: -79.108959 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -287.221405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.221405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.237434 (E_RNA) where: Base-Base interactions energy: -199.748 where: short stacking energy: -87.563 Base-Backbone interact. energy: -0.096 local terms energy: -87.393314 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -25.596 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -273.257801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.257801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.424998 (E_RNA) where: Base-Base interactions energy: -197.200 where: short stacking energy: -82.309 Base-Backbone interact. energy: -0.047 local terms energy: -76.178328 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -270.163813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.163813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.928268 (E_RNA) where: Base-Base interactions energy: -194.961 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.042 local terms energy: -75.925322 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.764 (S_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: 108 Temperature: 1.350000 Total energy: -259.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.518966 (E_RNA) where: Base-Base interactions energy: -179.626 where: short stacking energy: -75.779 Base-Backbone interact. energy: -0.651 local terms energy: -79.241493 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -302.898820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.063945 (E_RNA) where: Base-Base interactions energy: -213.934 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.056 local terms energy: -89.073926 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -26.767 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -300.249080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.249080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.419894 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.002 local terms energy: -90.603480 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -297.327799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.338643 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -90.487 Base-Backbone interact. energy: -0.001 local terms energy: -90.474326 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -299.404506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.404506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.521950 (E_RNA) where: Base-Base interactions energy: -206.329 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.097 local terms energy: -93.096609 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -29.150 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -291.208704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.208704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.827715 (E_RNA) where: Base-Base interactions energy: -200.103 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.133 local terms energy: -91.591134 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.619 (S_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: 109 Temperature: 1.150000 Total energy: -285.786507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.786507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.982798 (E_RNA) where: Base-Base interactions energy: -190.405 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.068 local terms energy: -95.510186 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -278.608495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.608495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.037583 (E_RNA) where: Base-Base interactions energy: -188.054 where: short stacking energy: -75.966 Base-Backbone interact. energy: -0.010 local terms energy: -90.973140 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.429 (S_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: 109 Temperature: 1.250000 Total energy: -268.854944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.854944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.633608 (E_RNA) where: Base-Base interactions energy: -190.919 where: short stacking energy: -82.489 Base-Backbone interact. energy: 0.304 local terms energy: -79.018732 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.779 (S_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: 109 Temperature: 1.300000 Total energy: -265.161973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.161973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.565168 (E_RNA) where: Base-Base interactions energy: -180.429 where: short stacking energy: -74.484 Base-Backbone interact. energy: 0.143 local terms energy: -85.279372 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.403 (S_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: 109 Temperature: 1.350000 Total energy: -241.767005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.767005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.004977 (E_RNA) where: Base-Base interactions energy: -170.430 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.004 local terms energy: -71.571602 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -5.594 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -21.086 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: 110 Temperature: 0.900000 Total energy: -302.411738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.411738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.650603 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -90.423 Base-Backbone interact. energy: -0.326 local terms energy: -100.211007 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -292.131255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.131255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.349289 (E_RNA) where: Base-Base interactions energy: -202.101 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.169 local terms energy: -90.079852 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -297.039922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.583028 (E_RNA) where: Base-Base interactions energy: -201.457 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.075 local terms energy: -96.051025 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.543 (S_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: 110 Temperature: 1.050000 Total energy: -289.954455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.954455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.251796 (E_RNA) where: Base-Base interactions energy: -202.873 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.002 local terms energy: -87.376875 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -9.538 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -285.821508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.821508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.837939 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -88.502 Base-Backbone interact. energy: -0.188 local terms energy: -88.121054 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -280.258314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.258314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.322605 (E_RNA) where: Base-Base interactions energy: -195.401 where: short stacking energy: -83.102 Base-Backbone interact. energy: 0.045 local terms energy: -84.966316 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -24.648 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -285.216743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.216743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.287566 (E_RNA) where: Base-Base interactions energy: -201.872 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.002 local terms energy: -83.413261 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -23.685 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -276.331640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.331640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.474733 (E_RNA) where: Base-Base interactions energy: -196.553 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.003 local terms energy: -79.919252 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -278.254047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.254047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.421551 (E_RNA) where: Base-Base interactions energy: -187.724 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.204 local terms energy: -90.493263 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -25.190 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -262.940580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.940580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.337888 (E_RNA) where: Base-Base interactions energy: -180.118 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.002 local terms energy: -83.218232 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.397 (S_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: 111 Temperature: 0.900000 Total energy: -306.145059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.145059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.274786 (E_RNA) where: Base-Base interactions energy: -207.072 where: short stacking energy: -91.655 Base-Backbone interact. energy: 0.721 local terms energy: -99.923705 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -28.579 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -294.283381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.283381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.442744 (E_RNA) where: Base-Base interactions energy: -205.574 where: short stacking energy: -85.093 Base-Backbone interact. energy: -0.115 local terms energy: -88.753798 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -22.776 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -297.004527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.398979 (E_RNA) where: Base-Base interactions energy: -202.569 where: short stacking energy: -90.427 Base-Backbone interact. energy: -0.928 local terms energy: -93.902443 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.394 (S_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: 111 Temperature: 1.050000 Total energy: -288.319124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.319124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.422248 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.132 local terms energy: -90.133250 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -27.815 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: 111 Temperature: 1.100000 Total energy: -287.716765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.716765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.974397 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.000 local terms energy: -90.362604 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -281.484361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.484361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.749589 (E_RNA) where: Base-Base interactions energy: -192.613 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.003 local terms energy: -89.134477 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -280.767627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.767627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932035 (E_RNA) where: Base-Base interactions energy: -191.094 where: short stacking energy: -79.254 Base-Backbone interact. energy: -0.451 local terms energy: -89.386512 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -24.958 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -269.275336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.275336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.675594 (E_RNA) where: Base-Base interactions energy: -186.761 where: short stacking energy: -81.837 Base-Backbone interact. energy: -0.016 local terms energy: -82.899258 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.400 (S_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: 111 Temperature: 1.300000 Total energy: -265.694123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.694123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989530 (E_RNA) where: Base-Base interactions energy: -179.222 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.000 local terms energy: -86.767488 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.295 (S_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: 111 Temperature: 1.350000 Total energy: -271.804977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.804977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.548815 (E_RNA) where: Base-Base interactions energy: -187.545 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.010 local terms energy: -84.993921 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.744 (S_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: 112 Temperature: 0.900000 Total energy: -305.731207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.731207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.802365 (E_RNA) where: Base-Base interactions energy: -207.654 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.729 local terms energy: -97.418506 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -294.973010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.973010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.977818 (E_RNA) where: Base-Base interactions energy: -194.593 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.048 local terms energy: -100.336570 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -27.138 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -290.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.421684 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -84.597 Base-Backbone interact. energy: 1.638 local terms energy: -94.123797 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -25.657 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -295.948342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.948342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.015708 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.323 local terms energy: -92.265788 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -24.586 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: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -294.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226347 (E_RNA) where: Base-Base interactions energy: -202.695 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.018 local terms energy: -91.512812 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -282.635419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.635419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.774624 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.011 local terms energy: -86.507887 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -26.861 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -276.958299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.958299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.963979 (E_RNA) where: Base-Base interactions energy: -195.543 where: short stacking energy: -79.092 Base-Backbone interact. energy: 0.960 local terms energy: -82.380670 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -275.114903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.114903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.254729 (E_RNA) where: Base-Base interactions energy: -193.466 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.711 local terms energy: -81.077657 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -25.676 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: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -270.146357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.146357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.333523 (E_RNA) where: Base-Base interactions energy: -192.446 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.223 local terms energy: -77.665266 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -211.100952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.100952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.817408 (E_RNA) where: Base-Base interactions energy: -140.923 where: short stacking energy: -57.693 Base-Backbone interact. energy: -0.124 local terms energy: -70.769983 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.716 (S_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: 113 Temperature: 0.900000 Total energy: -294.098048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.109684 (E_RNA) where: Base-Base interactions energy: -202.799 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.005 local terms energy: -91.306450 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -23.329 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: 113 Temperature: 0.950000 Total energy: -296.195002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.195002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.582150 (E_RNA) where: Base-Base interactions energy: -203.110 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.769 local terms energy: -92.703222 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.387 (S_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: 113 Temperature: 1.000000 Total energy: -297.347751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.347751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.503374 (E_RNA) where: Base-Base interactions energy: -198.411 where: short stacking energy: -87.378 Base-Backbone interact. energy: -0.216 local terms energy: -98.876850 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -25.702 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: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -291.256139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.256139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.409396 (E_RNA) where: Base-Base interactions energy: -198.839 where: short stacking energy: -85.390 Base-Backbone interact. energy: -0.003 local terms energy: -92.566414 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -286.602257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.146514 (E_RNA) where: Base-Base interactions energy: -192.682 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.749 local terms energy: -93.715458 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.544 (S_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: 113 Temperature: 1.150000 Total energy: -276.846220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.846220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.999598 (E_RNA) where: Base-Base interactions energy: -199.304 where: short stacking energy: -84.817 Base-Backbone interact. energy: 1.457 local terms energy: -79.152369 where: bonds (distance) C4'-P energy: -5.306 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -283.195373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.195373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.224365 (E_RNA) where: Base-Base interactions energy: -196.312 where: short stacking energy: -81.830 Base-Backbone interact. energy: -0.001 local terms energy: -86.911333 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -27.268 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -275.777883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.777883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.032173 (E_RNA) where: Base-Base interactions energy: -191.162 where: short stacking energy: -83.682 Base-Backbone interact. energy: -0.004 local terms energy: -84.865724 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -10.920 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -258.884519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.884519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.387714 (E_RNA) where: Base-Base interactions energy: -183.622 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.002 local terms energy: -75.763465 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.503 (S_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: 113 Temperature: 1.350000 Total energy: -255.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.686841 (E_RNA) where: Base-Base interactions energy: -176.348 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.082 local terms energy: -79.257144 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.583 (S_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: 114 Temperature: 0.900000 Total energy: -305.906532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.906532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.039662 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.732 local terms energy: -94.939861 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -28.234 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -299.529932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.529932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.990246 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.039 local terms energy: -94.530093 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.460 (S_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: 114 Temperature: 1.000000 Total energy: -299.021170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.021170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.116286 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -94.836 Base-Backbone interact. energy: -0.005 local terms energy: -88.985529 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -291.234579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.234579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.608204 (E_RNA) where: Base-Base interactions energy: -198.943 where: short stacking energy: -85.595 Base-Backbone interact. energy: -0.002 local terms energy: -92.663208 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.374 (S_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: 114 Temperature: 1.100000 Total energy: -288.008428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.008428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.166646 (E_RNA) where: Base-Base interactions energy: -193.998 where: short stacking energy: -85.374 Base-Backbone interact. energy: -0.002 local terms energy: -94.167054 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -27.744 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -282.076304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.076304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.136750 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -85.569 Base-Backbone interact. energy: 0.879 local terms energy: -82.942526 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -276.542521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.542521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.973675 (E_RNA) where: Base-Base interactions energy: -194.805 where: short stacking energy: -81.523 Base-Backbone interact. energy: -0.006 local terms energy: -82.162141 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.431 (S_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: 114 Temperature: 1.250000 Total energy: -270.858632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.858632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.114837 (E_RNA) where: Base-Base interactions energy: -188.301 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.012 local terms energy: -82.801716 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -276.539790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.539790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.631218 (E_RNA) where: Base-Base interactions energy: -187.300 where: short stacking energy: -82.952 Base-Backbone interact. energy: -0.379 local terms energy: -88.952321 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -268.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.692638 (E_RNA) where: Base-Base interactions energy: -193.472 where: short stacking energy: -82.680 Base-Backbone interact. energy: 0.118 local terms energy: -75.338678 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -307.019218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.019218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.207467 (E_RNA) where: Base-Base interactions energy: -209.946 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.094 local terms energy: -97.167050 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -27.882 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -300.166526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.166526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.166526 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.387 local terms energy: -88.432915 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -29.058 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -291.246559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.246559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.340972 (E_RNA) where: Base-Base interactions energy: -196.333 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.583 local terms energy: -94.425536 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -24.555 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -291.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.262510 (E_RNA) where: Base-Base interactions energy: -201.840 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.015 local terms energy: -89.407937 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -295.439413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.439413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.763199 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.122 local terms energy: -94.347991 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -274.703205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.703205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.902870 (E_RNA) where: Base-Base interactions energy: -187.993 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.001 local terms energy: -86.908899 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.200 (S_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: 115 Temperature: 1.200000 Total energy: -275.226907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.226907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.373745 (E_RNA) where: Base-Base interactions energy: -187.315 where: short stacking energy: -86.396 Base-Backbone interact. energy: 1.340 local terms energy: -89.397986 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -25.244 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -274.156957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.156957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.320098 (E_RNA) where: Base-Base interactions energy: -191.677 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.101 local terms energy: -82.542555 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -9.206 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -287.038645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.038645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.213653 (E_RNA) where: Base-Base interactions energy: -199.215 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.004 local terms energy: -87.994111 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -256.520260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.520260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.792248 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -73.018 Base-Backbone interact. energy: 0.521 local terms energy: -79.206184 where: bonds (distance) C4'-P energy: -7.748 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -299.820740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.820740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.898076 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -82.807 Base-Backbone interact. energy: -0.019 local terms energy: -98.220338 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -301.391627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.391627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.538066 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.027 local terms energy: -97.584826 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -26.961 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: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -296.462282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.462282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.598767 (E_RNA) where: Base-Base interactions energy: -208.280 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.048 local terms energy: -88.270952 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -25.365 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -290.387288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.387288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.545646 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.379 local terms energy: -91.452934 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -22.674 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: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -290.954824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.954824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.095370 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.002 local terms energy: -89.243910 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -28.698 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -274.630071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.630071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.759624 (E_RNA) where: Base-Base interactions energy: -188.103 where: short stacking energy: -84.372 Base-Backbone interact. energy: -0.002 local terms energy: -86.654507 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -25.879 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -280.959935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.959935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.118002 (E_RNA) where: Base-Base interactions energy: -195.890 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.143 local terms energy: -85.084745 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -25.092 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -270.483496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.483496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.552520 (E_RNA) where: Base-Base interactions energy: -192.064 where: short stacking energy: -75.492 Base-Backbone interact. energy: 1.191 local terms energy: -79.679973 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -264.569868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.569868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.653016 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.006 local terms energy: -92.348515 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -23.927 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -263.920495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.920495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.989720 (E_RNA) where: Base-Base interactions energy: -178.375 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.173 local terms energy: -85.441336 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -23.678 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -301.700544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743368 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -82.939 Base-Backbone interact. energy: 0.654 local terms energy: -101.886455 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -27.829 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -298.895186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.895186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.094636 (E_RNA) where: Base-Base interactions energy: -200.259 where: short stacking energy: -86.755 Base-Backbone interact. energy: -0.001 local terms energy: -98.834588 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -28.881 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -293.092519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.092519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.317396 (E_RNA) where: Base-Base interactions energy: -202.859 where: short stacking energy: -90.465 Base-Backbone interact. energy: -0.606 local terms energy: -89.852084 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -284.672381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.672381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960808 (E_RNA) where: Base-Base interactions energy: -192.778 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.129 local terms energy: -92.053318 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -285.549207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.549207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.761495 (E_RNA) where: Base-Base interactions energy: -199.551 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.088 local terms energy: -86.122186 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -274.315071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.315071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.439690 (E_RNA) where: Base-Base interactions energy: -191.001 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.004 local terms energy: -83.434743 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -281.105076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.105076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.160630 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.217 local terms energy: -92.028879 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -274.706731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.834298 (E_RNA) where: Base-Base interactions energy: -194.339 where: short stacking energy: -80.189 Base-Backbone interact. energy: -0.106 local terms energy: -80.389163 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -25.264 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -269.078035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.078035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.615410 (E_RNA) where: Base-Base interactions energy: -183.369 where: short stacking energy: -81.184 Base-Backbone interact. energy: -0.010 local terms energy: -86.236054 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.537 (S_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: 117 Temperature: 1.350000 Total energy: -257.362909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.362909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.836705 (E_RNA) where: Base-Base interactions energy: -177.269 where: short stacking energy: -76.304 Base-Backbone interact. energy: 1.089 local terms energy: -81.656363 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.474 (S_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: 118 Temperature: 0.900000 Total energy: -308.554318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.575298 (E_RNA) where: Base-Base interactions energy: -215.768 where: short stacking energy: -96.648 Base-Backbone interact. energy: -0.002 local terms energy: -92.805709 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -26.206 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -296.798468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.798468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.828609 (E_RNA) where: Base-Base interactions energy: -198.656 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.100 local terms energy: -98.072472 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -27.785 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: 118 Temperature: 1.000000 Total energy: -293.983730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.983730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.030196 (E_RNA) where: Base-Base interactions energy: -201.676 where: short stacking energy: -90.527 Base-Backbone interact. energy: -0.006 local terms energy: -92.348385 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -293.918063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.918063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.983386 (E_RNA) where: Base-Base interactions energy: -198.417 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.011 local terms energy: -95.555309 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -282.738784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.738784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.870582 (E_RNA) where: Base-Base interactions energy: -200.537 where: short stacking energy: -84.429 Base-Backbone interact. energy: -0.012 local terms energy: -82.321384 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -282.278018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.278018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.580147 (E_RNA) where: Base-Base interactions energy: -191.480 where: short stacking energy: -81.445 Base-Backbone interact. energy: -0.002 local terms energy: -91.098235 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.302 (S_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: 118 Temperature: 1.200000 Total energy: -273.289440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.289440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.835652 (E_RNA) where: Base-Base interactions energy: -187.815 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.597 local terms energy: -85.424158 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.546 (S_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: 118 Temperature: 1.250000 Total energy: -281.829224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.886187 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.003 local terms energy: -84.644680 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -25.616 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -259.608206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.608206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.669083 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.334 local terms energy: -80.634923 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -23.174 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -260.957555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.957555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.984312 (E_RNA) where: Base-Base interactions energy: -183.623 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.095 local terms energy: -77.266093 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -303.786180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.867222 (E_RNA) where: Base-Base interactions energy: -210.276 where: short stacking energy: -88.455 Base-Backbone interact. energy: -0.212 local terms energy: -93.380034 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -299.592968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.592968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.720720 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.095 local terms energy: -98.304219 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -28.938 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -296.948250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.948250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.016626 (E_RNA) where: Base-Base interactions energy: -204.422 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.033 local terms energy: -92.561158 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -284.003158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.003158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.462917 (E_RNA) where: Base-Base interactions energy: -194.764 where: short stacking energy: -82.990 Base-Backbone interact. energy: -0.001 local terms energy: -89.698486 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.460 (S_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: 119 Temperature: 1.100000 Total energy: -289.827802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.827802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.030268 (E_RNA) where: Base-Base interactions energy: -198.789 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.357 local terms energy: -90.884275 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -285.677127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.677127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.889944 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.016 local terms energy: -89.769570 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -279.970970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.970970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.653493 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -80.785 Base-Backbone interact. energy: -0.005 local terms energy: -89.645703 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.683 (S_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: 119 Temperature: 1.250000 Total energy: -276.889166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.889166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.168737 (E_RNA) where: Base-Base interactions energy: -183.855 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.395 local terms energy: -92.918330 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -273.158072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.158072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.255880 (E_RNA) where: Base-Base interactions energy: -181.205 where: short stacking energy: -76.912 Base-Backbone interact. energy: -0.098 local terms energy: -91.952561 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -209.036192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.036192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.421618 (E_RNA) where: Base-Base interactions energy: -142.453 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.008 local terms energy: -69.960644 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 3.385 (S_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: 120 Temperature: 0.900000 Total energy: -306.874056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.874056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.090903 (E_RNA) where: Base-Base interactions energy: -207.339 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.413 local terms energy: -99.338205 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -24.849 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -302.824598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.824598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.007928 (E_RNA) where: Base-Base interactions energy: -211.042 where: short stacking energy: -90.205 Base-Backbone interact. energy: -0.137 local terms energy: -91.828887 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -28.300 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -296.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.200903 (E_RNA) where: Base-Base interactions energy: -204.711 where: short stacking energy: -89.853 Base-Backbone interact. energy: 0.260 local terms energy: -91.750262 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -292.236895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.236895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.414996 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.412 local terms energy: -89.660862 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -293.436802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.436802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.612746 (E_RNA) where: Base-Base interactions energy: -198.809 where: short stacking energy: -84.761 Base-Backbone interact. energy: -0.003 local terms energy: -94.801118 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -281.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.224552 (E_RNA) where: Base-Base interactions energy: -201.972 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.006 local terms energy: -79.246659 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -285.597282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.597282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.774597 (E_RNA) where: Base-Base interactions energy: -203.033 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.078 local terms energy: -82.662815 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -273.157449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.157449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.537904 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.025 local terms energy: -88.464076 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -268.962105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.962105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.992116 (E_RNA) where: Base-Base interactions energy: -185.034 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.265 local terms energy: -83.692929 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -232.979407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.979407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.010471 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.017 local terms energy: -67.825463 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -302.916800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.916800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.975111 (E_RNA) where: Base-Base interactions energy: -199.127 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.103 local terms energy: -103.745005 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -28.031 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -299.629561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.629561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.687631 (E_RNA) where: Base-Base interactions energy: -201.105 where: short stacking energy: -84.534 Base-Backbone interact. energy: -0.063 local terms energy: -98.520367 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -303.782990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.782990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.908919 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.035 local terms energy: -97.528745 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -29.153 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: 121 Temperature: 1.050000 Total energy: -290.530906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.530906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.773810 (E_RNA) where: Base-Base interactions energy: -199.963 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.001 local terms energy: -90.810111 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.243 (S_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: 121 Temperature: 1.100000 Total energy: -288.672826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.857490 (E_RNA) where: Base-Base interactions energy: -197.080 where: short stacking energy: -86.968 Base-Backbone interact. energy: -0.105 local terms energy: -91.672552 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -28.765 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -281.440958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.440958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.534517 (E_RNA) where: Base-Base interactions energy: -198.732 where: short stacking energy: -85.058 Base-Backbone interact. energy: -0.007 local terms energy: -82.796291 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -277.898487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.898487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.248650 (E_RNA) where: Base-Base interactions energy: -193.058 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.670 local terms energy: -84.520465 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.350 (S_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: 121 Temperature: 1.250000 Total energy: -278.127547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.127547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.204921 (E_RNA) where: Base-Base interactions energy: -199.693 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.295 local terms energy: -78.217109 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -26.559 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -263.085076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.085076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.268458 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -79.135 Base-Backbone interact. energy: -0.000 local terms energy: -81.369371 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -25.012 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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -260.192376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.192376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677845 (E_RNA) where: Base-Base interactions energy: -179.590 where: short stacking energy: -79.939 Base-Backbone interact. energy: 0.487 local terms energy: -81.574962 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.485 (S_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: 122 Temperature: 0.900000 Total energy: -302.141697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.141697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.219692 (E_RNA) where: Base-Base interactions energy: -202.274 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.381 local terms energy: -99.564675 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -28.392 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -295.245801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.245801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.538594 (E_RNA) where: Base-Base interactions energy: -206.277 where: short stacking energy: -90.701 Base-Backbone interact. energy: -0.045 local terms energy: -89.216782 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.293 (S_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: 122 Temperature: 1.000000 Total energy: -306.561404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.561404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.600966 (E_RNA) where: Base-Base interactions energy: -213.773 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.002 local terms energy: -92.826108 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -287.836774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.836774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.160734 (E_RNA) where: Base-Base interactions energy: -200.798 where: short stacking energy: -83.101 Base-Backbone interact. energy: 0.277 local terms energy: -87.639726 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -288.425227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.425227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.489330 (E_RNA) where: Base-Base interactions energy: -196.598 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.073 local terms energy: -91.818820 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -27.355 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -281.187571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.187571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.266713 (E_RNA) where: Base-Base interactions energy: -192.525 where: short stacking energy: -78.441 Base-Backbone interact. energy: -0.463 local terms energy: -88.278925 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -286.331357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.331357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.472921 (E_RNA) where: Base-Base interactions energy: -199.754 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.507 local terms energy: -86.212369 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -281.186542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.186542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.584240 (E_RNA) where: Base-Base interactions energy: -185.597 where: short stacking energy: -77.621 Base-Backbone interact. energy: -0.310 local terms energy: -95.677563 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.398 (S_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: 122 Temperature: 1.300000 Total energy: -266.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.523414 (E_RNA) where: Base-Base interactions energy: -190.213 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.344 local terms energy: -76.966331 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.540 (S_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: 122 Temperature: 1.350000 Total energy: -257.950373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.950373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.384542 (E_RNA) where: Base-Base interactions energy: -182.388 where: short stacking energy: -78.601 Base-Backbone interact. energy: 0.536 local terms energy: -76.532719 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.434 (S_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: 123 Temperature: 0.900000 Total energy: -305.743206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.743206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.067660 (E_RNA) where: Base-Base interactions energy: -207.019 where: short stacking energy: -94.110 Base-Backbone interact. energy: -0.072 local terms energy: -98.976272 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -298.231622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.231622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.320451 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -89.673 Base-Backbone interact. energy: -0.124 local terms energy: -92.084476 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -27.542 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -288.983637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.983637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.193865 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.001 local terms energy: -88.885582 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.210 (S_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: 123 Temperature: 1.050000 Total energy: -297.582882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.582882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.693690 (E_RNA) where: Base-Base interactions energy: -201.312 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.375 local terms energy: -96.006670 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -26.278 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -285.288104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.288104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.463272 (E_RNA) where: Base-Base interactions energy: -192.966 where: short stacking energy: -80.060 Base-Backbone interact. energy: -1.331 local terms energy: -91.165564 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -286.453662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.453662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.455974 (E_RNA) where: Base-Base interactions energy: -196.849 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.010 local terms energy: -89.597158 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -277.263187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.263187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.489008 (E_RNA) where: Base-Base interactions energy: -190.167 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.006 local terms energy: -87.316122 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -25.655 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -272.396452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.396452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.787060 (E_RNA) where: Base-Base interactions energy: -185.759 where: short stacking energy: -77.321 Base-Backbone interact. energy: -0.796 local terms energy: -86.232208 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.391 (S_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: 123 Temperature: 1.300000 Total energy: -268.435400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.435400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.610424 (E_RNA) where: Base-Base interactions energy: -180.575 where: short stacking energy: -68.249 Base-Backbone interact. energy: -0.123 local terms energy: -87.912623 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -263.340125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.340125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.505594 (E_RNA) where: Base-Base interactions energy: -180.929 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.852 local terms energy: -81.724156 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -23.756 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -302.498450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.498450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.618100 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.100 local terms energy: -91.009251 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -26.302 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -308.372093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.372093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.383279 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.317 local terms energy: -101.057566 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -296.069064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.069064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.230680 (E_RNA) where: Base-Base interactions energy: -204.498 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.013 local terms energy: -91.719550 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -24.571 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -290.418764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.418764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.517286 (E_RNA) where: Base-Base interactions energy: -203.098 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.125 local terms energy: -87.294650 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -25.210 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -284.827918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.827918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.201261 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -87.557 Base-Backbone interact. energy: -0.004 local terms energy: -85.498417 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -281.939225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.939225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.095011 (E_RNA) where: Base-Base interactions energy: -199.715 where: short stacking energy: -83.790 Base-Backbone interact. energy: -0.007 local terms energy: -82.373103 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -283.403593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.403593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.840653 (E_RNA) where: Base-Base interactions energy: -192.965 where: short stacking energy: -85.995 Base-Backbone interact. energy: -0.002 local terms energy: -90.874088 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.437 (S_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: 124 Temperature: 1.250000 Total energy: -272.760179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.760179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.055270 (E_RNA) where: Base-Base interactions energy: -192.987 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.129 local terms energy: -79.939649 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.295 (S_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: 124 Temperature: 1.300000 Total energy: -268.092024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.092024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.379982 (E_RNA) where: Base-Base interactions energy: -187.869 where: short stacking energy: -80.114 Base-Backbone interact. energy: 0.119 local terms energy: -80.629538 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -256.939648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.939648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.581995 (E_RNA) where: Base-Base interactions energy: -182.949 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.003 local terms energy: -74.629715 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.642 (S_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: 125 Temperature: 0.900000 Total energy: -304.665938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.881697 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.590 local terms energy: -93.091084 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -297.830610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.830610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.897714 (E_RNA) where: Base-Base interactions energy: -200.275 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.746 local terms energy: -96.877029 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -298.813540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.813540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.898477 (E_RNA) where: Base-Base interactions energy: -200.416 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.655 local terms energy: -97.828163 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -291.120335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.120335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.202313 (E_RNA) where: Base-Base interactions energy: -201.923 where: short stacking energy: -83.216 Base-Backbone interact. energy: -0.069 local terms energy: -89.210475 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -286.216377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.216377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.794589 (E_RNA) where: Base-Base interactions energy: -192.847 where: short stacking energy: -86.012 Base-Backbone interact. energy: -0.010 local terms energy: -93.937311 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.578 (S_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: 125 Temperature: 1.150000 Total energy: -283.841516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.841516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.120280 (E_RNA) where: Base-Base interactions energy: -188.052 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.843 local terms energy: -95.224779 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -277.954846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.954846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.178389 (E_RNA) where: Base-Base interactions energy: -199.037 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.004 local terms energy: -79.137148 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -24.974 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -278.175111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.175111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.562890 (E_RNA) where: Base-Base interactions energy: -191.956 where: short stacking energy: -82.869 Base-Backbone interact. energy: 0.255 local terms energy: -86.861796 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -272.289329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.289329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.381800 (E_RNA) where: Base-Base interactions energy: -183.363 where: short stacking energy: -76.848 Base-Backbone interact. energy: -0.109 local terms energy: -88.910004 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -259.340582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.340582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.743576 (E_RNA) where: Base-Base interactions energy: -187.347 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.054 local terms energy: -72.342085 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.403 (S_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: 126 Temperature: 0.900000 Total energy: -300.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.707467 (E_RNA) where: Base-Base interactions energy: -206.121 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.407 local terms energy: -94.179195 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -296.312513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.312513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.617621 (E_RNA) where: Base-Base interactions energy: -201.711 where: short stacking energy: -83.728 Base-Backbone interact. energy: -0.007 local terms energy: -94.898858 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -297.031590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.031590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.285415 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.216 local terms energy: -89.481207 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -291.233327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.240782 (E_RNA) where: Base-Base interactions energy: -196.758 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.096 local terms energy: -94.386641 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -25.291 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: 126 Temperature: 1.100000 Total energy: -284.180270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.180270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.337997 (E_RNA) where: Base-Base interactions energy: -194.168 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.257 local terms energy: -89.913274 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -24.816 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -285.828282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.828282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.024787 (E_RNA) where: Base-Base interactions energy: -196.722 where: short stacking energy: -80.142 Base-Backbone interact. energy: -0.688 local terms energy: -88.614166 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -277.856694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.856694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.102179 (E_RNA) where: Base-Base interactions energy: -183.891 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.034 local terms energy: -94.177345 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.245 (S_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: 126 Temperature: 1.250000 Total energy: -265.697523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.697523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.906803 (E_RNA) where: Base-Base interactions energy: -182.317 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.007 local terms energy: -83.582880 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.209 (S_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: 126 Temperature: 1.300000 Total energy: -273.993165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.993165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.879470 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.092 local terms energy: -87.623511 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -257.708207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.708207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.882747 (E_RNA) where: Base-Base interactions energy: -184.710 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.001 local terms energy: -73.172191 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -302.120696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.120696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.161305 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.139 local terms energy: -89.314162 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -26.548 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -297.588355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.588355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.192677 (E_RNA) where: Base-Base interactions energy: -200.893 where: short stacking energy: -85.257 Base-Backbone interact. energy: -0.008 local terms energy: -97.291248 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.604 (S_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: 127 Temperature: 1.000000 Total energy: -298.295919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.295919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.422828 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.001 local terms energy: -92.152079 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -26.907 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -289.407674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.407674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.584065 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -78.987 Base-Backbone interact. energy: -0.105 local terms energy: -95.807598 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -286.502424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.502424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.542667 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -85.047 Base-Backbone interact. energy: -0.001 local terms energy: -82.795999 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -282.986804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.986804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.177937 (E_RNA) where: Base-Base interactions energy: -197.894 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.004 local terms energy: -85.280615 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -282.053346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.053346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.369062 (E_RNA) where: Base-Base interactions energy: -197.645 where: short stacking energy: -87.312 Base-Backbone interact. energy: -0.703 local terms energy: -84.020634 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.316 (S_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: 127 Temperature: 1.250000 Total energy: -276.756736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.756736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.274021 (E_RNA) where: Base-Base interactions energy: -187.883 where: short stacking energy: -80.462 Base-Backbone interact. energy: -0.130 local terms energy: -89.260767 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.517 (S_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: 127 Temperature: 1.300000 Total energy: -269.598200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.836343 (E_RNA) where: Base-Base interactions energy: -190.350 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.002 local terms energy: -79.484935 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -23.862 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -260.900207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.900207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.079629 (E_RNA) where: Base-Base interactions energy: -182.583 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.220 local terms energy: -78.276034 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -305.460281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.460281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.598271 (E_RNA) where: Base-Base interactions energy: -206.914 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.000 local terms energy: -98.683962 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -24.803 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -299.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.090926 (E_RNA) where: Base-Base interactions energy: -201.237 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.003 local terms energy: -98.850824 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -295.745534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.745534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.820889 (E_RNA) where: Base-Base interactions energy: -200.197 where: short stacking energy: -86.924 Base-Backbone interact. energy: -0.003 local terms energy: -95.621260 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -25.201 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -296.422296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.422296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.423088 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.098 local terms energy: -96.897924 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -285.830036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.830036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.060541 (E_RNA) where: Base-Base interactions energy: -199.860 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.283 local terms energy: -85.917497 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -279.386536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.386536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.452549 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -83.957 Base-Backbone interact. energy: -0.054 local terms energy: -86.259698 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -278.029595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.029595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242630 (E_RNA) where: Base-Base interactions energy: -190.350 where: short stacking energy: -79.840 Base-Backbone interact. energy: -1.362 local terms energy: -86.531588 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -275.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.327535 (E_RNA) where: Base-Base interactions energy: -194.342 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.138 local terms energy: -80.847687 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -27.419 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -265.341189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.341189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.491794 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.015 local terms energy: -88.038548 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -23.714 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -256.904206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.904206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.124277 (E_RNA) where: Base-Base interactions energy: -173.454 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.002 local terms energy: -83.667677 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.220 (S_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: 129 Temperature: 0.900000 Total energy: -307.076534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.076534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.255815 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.245 local terms energy: -101.435183 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -298.140888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.140888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.287323 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.105 local terms energy: -90.969222 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -27.695 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -293.939465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.939465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.013700 (E_RNA) where: Base-Base interactions energy: -202.963 where: short stacking energy: -87.586 Base-Backbone interact. energy: 0.739 local terms energy: -91.789874 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -27.873 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: 129 Temperature: 1.050000 Total energy: -284.614813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.614813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.024172 (E_RNA) where: Base-Base interactions energy: -193.680 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.098 local terms energy: -91.246491 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -25.309 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -285.612684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.612684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.851798 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.001 local terms energy: -87.261131 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -283.354728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.354728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.842815 (E_RNA) where: Base-Base interactions energy: -197.137 where: short stacking energy: -85.116 Base-Backbone interact. energy: 0.585 local terms energy: -87.291277 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.488 (S_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: 129 Temperature: 1.200000 Total energy: -279.892584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.892584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.059435 (E_RNA) where: Base-Base interactions energy: -191.730 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.023 local terms energy: -88.306201 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -271.771744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.771744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.849732 (E_RNA) where: Base-Base interactions energy: -185.153 where: short stacking energy: -79.969 Base-Backbone interact. energy: 0.275 local terms energy: -86.971628 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -25.138 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -264.094140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.094140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.364777 (E_RNA) where: Base-Base interactions energy: -183.862 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.302 local terms energy: -80.199883 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -266.616111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.802379 (E_RNA) where: Base-Base interactions energy: -179.434 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.924 local terms energy: -86.444299 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -302.127949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.127949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.194017 (E_RNA) where: Base-Base interactions energy: -210.055 where: short stacking energy: -89.102 Base-Backbone interact. energy: -0.103 local terms energy: -92.035428 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -27.780 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -301.238750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.238750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313226 (E_RNA) where: Base-Base interactions energy: -205.263 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.003 local terms energy: -96.046520 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -294.786908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.786908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.131588 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.001 local terms energy: -93.563309 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -27.588 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -289.969104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.969104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.050312 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.022 local terms energy: -83.320517 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -288.282567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.282567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.428412 (E_RNA) where: Base-Base interactions energy: -197.541 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.006 local terms energy: -90.881716 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -28.041 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -277.773351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.967296 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -85.423 Base-Backbone interact. energy: 0.499 local terms energy: -79.752829 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -279.146104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.146104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.581069 (E_RNA) where: Base-Base interactions energy: -193.351 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.123 local terms energy: -86.106559 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.435 (S_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: 130 Temperature: 1.250000 Total energy: -272.884388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.884388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.002630 (E_RNA) where: Base-Base interactions energy: -183.011 where: short stacking energy: -75.257 Base-Backbone interact. energy: -0.001 local terms energy: -89.991064 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -23.956 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -260.044704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.044704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.098086 (E_RNA) where: Base-Base interactions energy: -184.634 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.009 local terms energy: -75.454962 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -24.188 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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -258.569952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.569952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.144106 (E_RNA) where: Base-Base interactions energy: -172.098 where: short stacking energy: -75.477 Base-Backbone interact. energy: 0.022 local terms energy: -87.068426 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.574 (S_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: 131 Temperature: 0.900000 Total energy: -303.500507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.614274 (E_RNA) where: Base-Base interactions energy: -206.603 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.001 local terms energy: -97.010619 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -300.767694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.767694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.852349 (E_RNA) where: Base-Base interactions energy: -207.101 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.001 local terms energy: -93.750818 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -27.945 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -294.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.713606 (E_RNA) where: Base-Base interactions energy: -200.386 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.426 local terms energy: -93.901599 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.412 (S_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: 131 Temperature: 1.050000 Total energy: -288.387489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.387489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.529879 (E_RNA) where: Base-Base interactions energy: -198.167 where: short stacking energy: -80.294 Base-Backbone interact. energy: -0.005 local terms energy: -90.358197 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -27.220 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -284.567953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.567953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.866477 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.780 local terms energy: -88.444919 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -287.215106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.215106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.347534 (E_RNA) where: Base-Base interactions energy: -198.339 where: short stacking energy: -82.348 Base-Backbone interact. energy: 0.402 local terms energy: -89.409921 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -279.752130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.752130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.027744 (E_RNA) where: Base-Base interactions energy: -187.724 where: short stacking energy: -81.717 Base-Backbone interact. energy: -0.408 local terms energy: -91.895951 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -28.413 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -278.540890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.540890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.732710 (E_RNA) where: Base-Base interactions energy: -186.890 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.706 local terms energy: -91.136946 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -264.419201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.419201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.649422 (E_RNA) where: Base-Base interactions energy: -190.228 where: short stacking energy: -78.058 Base-Backbone interact. energy: -0.002 local terms energy: -74.420038 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -6.429 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -24.588 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: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -253.025558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.025558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.074721 (E_RNA) where: Base-Base interactions energy: -180.413 where: short stacking energy: -76.650 Base-Backbone interact. energy: -0.112 local terms energy: -72.550419 where: bonds (distance) C4'-P energy: -9.404 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -304.357927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.357927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510213 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.001 local terms energy: -98.049508 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -294.862129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.275556 (E_RNA) where: Base-Base interactions energy: -194.591 where: short stacking energy: -84.337 Base-Backbone interact. energy: 0.266 local terms energy: -100.950825 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.413 (S_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: 132 Temperature: 1.000000 Total energy: -285.824010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.824010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.926313 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -81.402 Base-Backbone interact. energy: -0.336 local terms energy: -93.349460 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -25.618 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -285.947613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.947613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.311963 (E_RNA) where: Base-Base interactions energy: -193.058 where: short stacking energy: -80.772 Base-Backbone interact. energy: -0.151 local terms energy: -93.103845 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.364 (S_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: 132 Temperature: 1.100000 Total energy: -287.677742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.677742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.845995 (E_RNA) where: Base-Base interactions energy: -199.734 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.091 local terms energy: -88.020498 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -25.804 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: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -286.810159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.810159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.966519 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.001 local terms energy: -84.392696 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -281.514334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.514334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.945087 (E_RNA) where: Base-Base interactions energy: -193.336 where: short stacking energy: -84.280 Base-Backbone interact. energy: 0.095 local terms energy: -88.704062 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.431 (S_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: 132 Temperature: 1.250000 Total energy: -274.412906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.412906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.690356 (E_RNA) where: Base-Base interactions energy: -194.367 where: short stacking energy: -89.525 Base-Backbone interact. energy: 3.056 local terms energy: -83.379797 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.277 (S_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: 132 Temperature: 1.300000 Total energy: -268.593147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.593147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.734110 (E_RNA) where: Base-Base interactions energy: -183.295 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.270 local terms energy: -85.168917 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -24.283 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -246.434159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.434159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.654135 (E_RNA) where: Base-Base interactions energy: -170.437 where: short stacking energy: -67.826 Base-Backbone interact. energy: -0.725 local terms energy: -75.492344 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.220 (S_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: 133 Temperature: 0.900000 Total energy: -300.188311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.271590 (E_RNA) where: Base-Base interactions energy: -208.940 where: short stacking energy: -90.983 Base-Backbone interact. energy: -0.037 local terms energy: -91.294270 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -27.158 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -305.023878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.023878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.042252 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -89.634 Base-Backbone interact. energy: -0.060 local terms energy: -95.950890 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -27.210 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -288.075493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.075493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.097096 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -89.016 Base-Backbone interact. energy: -0.124 local terms energy: -87.786811 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -26.669 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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -293.973577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.973577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.077370 (E_RNA) where: Base-Base interactions energy: -204.634 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.002 local terms energy: -89.441011 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -288.195822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.195822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.356409 (E_RNA) where: Base-Base interactions energy: -199.061 where: short stacking energy: -86.200 Base-Backbone interact. energy: -1.282 local terms energy: -88.013380 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -28.612 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -283.041602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.041602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.102705 (E_RNA) where: Base-Base interactions energy: -193.257 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.038 local terms energy: -89.807884 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -276.143225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.143225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.540045 (E_RNA) where: Base-Base interactions energy: -191.175 where: short stacking energy: -78.326 Base-Backbone interact. energy: -0.339 local terms energy: -85.026006 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.397 (S_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: 133 Temperature: 1.250000 Total energy: -276.601861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.601861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.651873 (E_RNA) where: Base-Base interactions energy: -184.754 where: short stacking energy: -76.432 Base-Backbone interact. energy: 0.783 local terms energy: -92.680311 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -280.031364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.031364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412076 (E_RNA) where: Base-Base interactions energy: -188.439 where: short stacking energy: -79.536 Base-Backbone interact. energy: 0.297 local terms energy: -92.269829 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -25.953 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -240.946476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.946476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.747364 (E_RNA) where: Base-Base interactions energy: -168.613 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.157 local terms energy: -72.977427 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.801 (S_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: 134 Temperature: 0.900000 Total energy: -302.773760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.933991 (E_RNA) where: Base-Base interactions energy: -203.964 where: short stacking energy: -87.222 Base-Backbone interact. energy: -0.008 local terms energy: -98.962203 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -298.854005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.854005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.005914 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.007 local terms energy: -99.485624 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -294.745918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.774673 (E_RNA) where: Base-Base interactions energy: -201.406 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.002 local terms energy: -93.366624 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -291.062695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.062695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.094041 (E_RNA) where: Base-Base interactions energy: -201.651 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.003 local terms energy: -89.440244 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -25.090 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -285.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.410376 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -85.557 Base-Backbone interact. energy: -0.789 local terms energy: -89.272139 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -24.819 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -279.656653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.656653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.764483 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.119 local terms energy: -78.348181 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -23.392 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -285.254412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.569386 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.416 local terms energy: -89.018329 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -276.472994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.472994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.587587 (E_RNA) where: Base-Base interactions energy: -197.866 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.213 local terms energy: -78.508824 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -278.422174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.422174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.821448 (E_RNA) where: Base-Base interactions energy: -196.104 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.003 local terms energy: -82.713703 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -230.101490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.101490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.296642 (E_RNA) where: Base-Base interactions energy: -170.767 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.333 local terms energy: -62.196447 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 3.195 (S_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: 135 Temperature: 0.900000 Total energy: -298.388299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.388299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.436012 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.594 local terms energy: -96.318614 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -296.893615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.893615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.901495 (E_RNA) where: Base-Base interactions energy: -203.577 where: short stacking energy: -87.617 Base-Backbone interact. energy: -0.243 local terms energy: -93.081064 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -26.793 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -294.178015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.178015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.246645 (E_RNA) where: Base-Base interactions energy: -200.491 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.158 local terms energy: -93.597956 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -288.126760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.126760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.193687 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.006 local terms energy: -90.747031 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -27.534 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -289.506272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.506272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.001613 (E_RNA) where: Base-Base interactions energy: -194.356 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.423 local terms energy: -95.222200 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.495 (S_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: 135 Temperature: 1.150000 Total energy: -282.127055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.127055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.329342 (E_RNA) where: Base-Base interactions energy: -192.479 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.744 local terms energy: -89.105979 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -285.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.413726 (E_RNA) where: Base-Base interactions energy: -193.304 where: short stacking energy: -80.902 Base-Backbone interact. energy: -0.759 local terms energy: -91.350565 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.939 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -281.420156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.420156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.658942 (E_RNA) where: Base-Base interactions energy: -193.792 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.001 local terms energy: -87.866001 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -271.694085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.694085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836630 (E_RNA) where: Base-Base interactions energy: -189.915 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.106 local terms energy: -81.815338 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -253.600140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.600140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.909926 (E_RNA) where: Base-Base interactions energy: -171.373 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.000 local terms energy: -82.536134 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -302.764308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.764308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906810 (E_RNA) where: Base-Base interactions energy: -204.149 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.836 local terms energy: -97.922296 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -28.093 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -298.863164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.863164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.113964 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.525 local terms energy: -96.332335 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -291.406664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.406664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.429646 (E_RNA) where: Base-Base interactions energy: -199.136 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.001 local terms energy: -92.292729 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -293.517499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.517499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.718197 (E_RNA) where: Base-Base interactions energy: -203.157 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.286 local terms energy: -90.275599 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -27.169 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: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -284.816532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.816532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.817869 (E_RNA) where: Base-Base interactions energy: -202.646 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.034 local terms energy: -82.137679 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -27.103 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -286.318290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.318290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.435175 (E_RNA) where: Base-Base interactions energy: -195.779 where: short stacking energy: -84.699 Base-Backbone interact. energy: -0.011 local terms energy: -90.645448 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -276.855989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.855989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.783560 (E_RNA) where: Base-Base interactions energy: -186.763 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.106 local terms energy: -90.914985 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.928 (S_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: 136 Temperature: 1.250000 Total energy: -277.365981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.365981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.509296 (E_RNA) where: Base-Base interactions energy: -186.719 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.104 local terms energy: -90.686109 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -271.060735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.060735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.233757 (E_RNA) where: Base-Base interactions energy: -189.368 where: short stacking energy: -79.685 Base-Backbone interact. energy: -0.103 local terms energy: -81.763680 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -259.172121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.172121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.820854 (E_RNA) where: Base-Base interactions energy: -173.858 where: short stacking energy: -74.781 Base-Backbone interact. energy: -0.000 local terms energy: -85.962630 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.649 (S_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: 137 Temperature: 0.900000 Total energy: -303.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.250827 (E_RNA) where: Base-Base interactions energy: -209.020 where: short stacking energy: -89.760 Base-Backbone interact. energy: -0.001 local terms energy: -94.229904 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -300.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.165398 (E_RNA) where: Base-Base interactions energy: -206.325 where: short stacking energy: -90.838 Base-Backbone interact. energy: -0.096 local terms energy: -94.745023 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.444 (S_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: 137 Temperature: 1.000000 Total energy: -297.932235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.932235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.323987 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.280 local terms energy: -94.554315 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.392 (S_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: 137 Temperature: 1.050000 Total energy: -291.914787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.914787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.515883 (E_RNA) where: Base-Base interactions energy: -198.123 where: short stacking energy: -91.040 Base-Backbone interact. energy: -0.002 local terms energy: -94.390472 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.601 (S_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: 137 Temperature: 1.100000 Total energy: -285.198028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.198028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.323910 (E_RNA) where: Base-Base interactions energy: -194.974 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.088 local terms energy: -90.262545 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -283.388496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.388496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.446163 (E_RNA) where: Base-Base interactions energy: -192.964 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.201 local terms energy: -90.281441 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -289.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.868678 (E_RNA) where: Base-Base interactions energy: -194.355 where: short stacking energy: -83.340 Base-Backbone interact. energy: 1.019 local terms energy: -96.533542 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: -0.000 (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: 137 Temperature: 1.250000 Total energy: -282.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.406663 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.070 local terms energy: -93.602647 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -262.599231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.599231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.877899 (E_RNA) where: Base-Base interactions energy: -181.584 where: short stacking energy: -77.057 Base-Backbone interact. energy: -0.024 local terms energy: -81.270279 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -269.778140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.925451 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.088 local terms energy: -85.153774 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -24.110 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -303.981904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.981904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.089460 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.003 local terms energy: -89.700602 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -27.197 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -295.539208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.539208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.928975 (E_RNA) where: Base-Base interactions energy: -199.475 where: short stacking energy: -87.890 Base-Backbone interact. energy: -0.045 local terms energy: -96.409344 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.390 (S_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: 138 Temperature: 1.000000 Total energy: -291.905020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.076804 (E_RNA) where: Base-Base interactions energy: -198.658 where: short stacking energy: -87.234 Base-Backbone interact. energy: -1.287 local terms energy: -92.132543 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -28.096 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -295.969745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.129590 (E_RNA) where: Base-Base interactions energy: -206.205 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.336 local terms energy: -89.588597 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -285.804877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.804877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.043704 (E_RNA) where: Base-Base interactions energy: -194.963 where: short stacking energy: -79.529 Base-Backbone interact. energy: -0.099 local terms energy: -90.982281 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -280.490858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.110472 (E_RNA) where: Base-Base interactions energy: -202.374 where: short stacking energy: -84.990 Base-Backbone interact. energy: -0.269 local terms energy: -78.467999 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.620 (S_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: 138 Temperature: 1.200000 Total energy: -281.043803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.043803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.319703 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.007 local terms energy: -87.362116 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -26.996 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -251.395997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.395997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.562628 (E_RNA) where: Base-Base interactions energy: -169.874 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.032 local terms energy: -81.656174 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -275.080947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.080947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.139191 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.090 local terms energy: -82.866874 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -25.722 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: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -255.930677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.930677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.016136 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -79.071 Base-Backbone interact. energy: -0.623 local terms energy: -72.915784 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -2.631 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -305.334137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.334137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.516768 (E_RNA) where: Base-Base interactions energy: -210.986 where: short stacking energy: -89.338 Base-Backbone interact. energy: -0.577 local terms energy: -93.954633 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -295.131543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.131543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.225173 (E_RNA) where: Base-Base interactions energy: -207.330 where: short stacking energy: -87.903 Base-Backbone interact. energy: -0.111 local terms energy: -87.784369 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -25.714 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -292.134950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.134950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.256926 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -90.616 Base-Backbone interact. energy: -0.001 local terms energy: -85.414566 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -25.746 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -294.973431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.973431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.000542 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.044 local terms energy: -92.857629 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -28.828 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -281.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.278505 (E_RNA) where: Base-Base interactions energy: -197.031 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.282 local terms energy: -83.965686 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -284.167240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.167240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.244143 (E_RNA) where: Base-Base interactions energy: -201.364 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.518 local terms energy: -82.361540 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -25.974 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -275.110047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.110047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.267424 (E_RNA) where: Base-Base interactions energy: -186.007 where: short stacking energy: -77.295 Base-Backbone interact. energy: -0.009 local terms energy: -89.251611 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -25.724 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: 139 Temperature: 1.250000 Total energy: -273.710361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.710361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.942086 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.032 local terms energy: -82.366167 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -261.109067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.109067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.241679 (E_RNA) where: Base-Base interactions energy: -180.951 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.052 local terms energy: -80.238816 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -25.066 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -257.507833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.507833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.118179 (E_RNA) where: Base-Base interactions energy: -184.420 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.074 local terms energy: -73.624833 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.610 (S_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: 140 Temperature: 0.900000 Total energy: -298.566254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.566254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.614661 (E_RNA) where: Base-Base interactions energy: -207.240 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.000 local terms energy: -91.374095 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -297.357378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.357378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888983 (E_RNA) where: Base-Base interactions energy: -201.787 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.029 local terms energy: -96.073014 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 0.532 (S_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: 140 Temperature: 1.000000 Total energy: -299.952027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.952027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.952027 (E_RNA) where: Base-Base interactions energy: -206.566 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.002 local terms energy: -93.384337 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -296.660333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.660333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.688557 (E_RNA) where: Base-Base interactions energy: -203.416 where: short stacking energy: -90.889 Base-Backbone interact. energy: -0.001 local terms energy: -93.271579 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -292.343708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.343708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.470050 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -84.351 Base-Backbone interact. energy: -0.002 local terms energy: -86.486606 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -287.133309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.133309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.257906 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.257 local terms energy: -95.785101 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -273.476055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.476055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.545391 (E_RNA) where: Base-Base interactions energy: -191.792 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.014 local terms energy: -81.739267 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -25.924 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: 140 Temperature: 1.250000 Total energy: -270.708536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.708536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.916432 (E_RNA) where: Base-Base interactions energy: -183.626 where: short stacking energy: -77.900 Base-Backbone interact. energy: 0.414 local terms energy: -87.704276 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -268.391485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.391485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.757034 (E_RNA) where: Base-Base interactions energy: -184.526 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.003 local terms energy: -84.228603 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.366 (S_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: 140 Temperature: 1.350000 Total energy: -262.211041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.211041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.280021 (E_RNA) where: Base-Base interactions energy: -180.996 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.032 local terms energy: -81.251098 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -303.514584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.514584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577709 (E_RNA) where: Base-Base interactions energy: -209.118 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.399 local terms energy: -94.059904 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -302.369425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.369425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.371923 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -92.137 Base-Backbone interact. energy: 0.361 local terms energy: -95.053406 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -298.902655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.902655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.086601 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.000 local terms energy: -98.261952 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -287.670260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.670260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814994 (E_RNA) where: Base-Base interactions energy: -194.323 where: short stacking energy: -82.548 Base-Backbone interact. energy: -0.621 local terms energy: -92.870407 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -276.378985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.378985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.950366 (E_RNA) where: Base-Base interactions energy: -190.169 where: short stacking energy: -82.683 Base-Backbone interact. energy: 0.614 local terms energy: -87.394860 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.571 (S_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: 141 Temperature: 1.150000 Total energy: -280.938764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.938764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.116691 (E_RNA) where: Base-Base interactions energy: -188.752 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.012 local terms energy: -92.352690 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -279.052032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.052032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.191070 (E_RNA) where: Base-Base interactions energy: -197.146 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.004 local terms energy: -82.041569 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -25.779 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -268.710668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.710668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.940427 (E_RNA) where: Base-Base interactions energy: -185.086 where: short stacking energy: -79.231 Base-Backbone interact. energy: -0.194 local terms energy: -83.660385 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -222.043527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.043527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.794353 (E_RNA) where: Base-Base interactions energy: -156.710 where: short stacking energy: -70.414 Base-Backbone interact. energy: -0.387 local terms energy: -66.697807 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 1.751 (S_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: 141 Temperature: 1.350000 Total energy: -261.840388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.840388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.012527 (E_RNA) where: Base-Base interactions energy: -181.814 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.104 local terms energy: -80.094845 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -303.915828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.915828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241428 (E_RNA) where: Base-Base interactions energy: -210.972 where: short stacking energy: -92.692 Base-Backbone interact. energy: -0.004 local terms energy: -93.265952 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.326 (S_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: 142 Temperature: 0.950000 Total energy: -296.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.857851 (E_RNA) where: Base-Base interactions energy: -206.070 where: short stacking energy: -88.814 Base-Backbone interact. energy: -0.084 local terms energy: -90.703820 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -28.009 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -295.644059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.644059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.691395 (E_RNA) where: Base-Base interactions energy: -211.837 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.104 local terms energy: -83.751278 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -27.377 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -293.936580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.936580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.112441 (E_RNA) where: Base-Base interactions energy: -205.161 where: short stacking energy: -90.194 Base-Backbone interact. energy: 2.474 local terms energy: -91.425151 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -283.530330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.530330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.730360 (E_RNA) where: Base-Base interactions energy: -196.555 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.252 local terms energy: -86.923098 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.200 (S_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: 142 Temperature: 1.150000 Total energy: -280.681013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.681013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.082719 (E_RNA) where: Base-Base interactions energy: -189.540 where: short stacking energy: -79.875 Base-Backbone interact. energy: 0.728 local terms energy: -92.270563 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.402 (S_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: 142 Temperature: 1.200000 Total energy: -285.845544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.845544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.026354 (E_RNA) where: Base-Base interactions energy: -199.884 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.254 local terms energy: -85.887860 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -25.376 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -271.676657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.676657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.906220 (E_RNA) where: Base-Base interactions energy: -195.091 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.093 local terms energy: -76.722346 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -273.281735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.281735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.945732 (E_RNA) where: Base-Base interactions energy: -192.260 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.013 local terms energy: -81.672776 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.664 (S_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: 142 Temperature: 1.350000 Total energy: -232.844277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.844277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.615350 (E_RNA) where: Base-Base interactions energy: -149.525 where: short stacking energy: -67.111 Base-Backbone interact. energy: -0.077 local terms energy: -86.012911 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 2.771 (S_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: 143 Temperature: 0.900000 Total energy: -303.148709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.148709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.222117 (E_RNA) where: Base-Base interactions energy: -202.443 where: short stacking energy: -88.856 Base-Backbone interact. energy: 0.025 local terms energy: -100.804096 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -26.096 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -306.385796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.385796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.406332 (E_RNA) where: Base-Base interactions energy: -209.780 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.121 local terms energy: -96.505621 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -26.803 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -291.732455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.732455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.805238 (E_RNA) where: Base-Base interactions energy: -200.424 where: short stacking energy: -86.234 Base-Backbone interact. energy: 0.451 local terms energy: -91.832157 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -290.604267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.604267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.640945 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -85.406 Base-Backbone interact. energy: -0.002 local terms energy: -89.078548 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -285.153648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.153648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216366 (E_RNA) where: Base-Base interactions energy: -203.592 where: short stacking energy: -85.913 Base-Backbone interact. energy: -0.004 local terms energy: -81.620174 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -291.814381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.814381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.061186 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -82.253 Base-Backbone interact. energy: 1.259 local terms energy: -100.249135 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -258.002330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.110041 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.687 local terms energy: -76.947463 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -275.389086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.389086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.422858 (E_RNA) where: Base-Base interactions energy: -185.989 where: short stacking energy: -76.833 Base-Backbone interact. energy: -0.757 local terms energy: -88.677353 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -25.880 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -266.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.630827 (E_RNA) where: Base-Base interactions energy: -197.914 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.058 local terms energy: -68.658982 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -2.159 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -263.372411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.372411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.444060 (E_RNA) where: Base-Base interactions energy: -180.905 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.546 local terms energy: -81.993027 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -303.343699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.343699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.381124 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -88.987 Base-Backbone interact. energy: -0.079 local terms energy: -94.611894 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -27.550 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -299.669201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.669201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.947504 (E_RNA) where: Base-Base interactions energy: -212.070 where: short stacking energy: -90.946 Base-Backbone interact. energy: -0.002 local terms energy: -87.875122 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -291.141005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.141005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.200211 (E_RNA) where: Base-Base interactions energy: -196.417 where: short stacking energy: -78.498 Base-Backbone interact. energy: -0.088 local terms energy: -94.696189 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -283.853999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.853999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.949251 (E_RNA) where: Base-Base interactions energy: -199.081 where: short stacking energy: -82.028 Base-Backbone interact. energy: -0.094 local terms energy: -84.774740 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -280.937855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.937855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.171291 (E_RNA) where: Base-Base interactions energy: -194.436 where: short stacking energy: -79.033 Base-Backbone interact. energy: -0.534 local terms energy: -86.201554 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -286.578002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.663117 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.037 local terms energy: -91.287382 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -29.158 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -274.118620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.118620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.349685 (E_RNA) where: Base-Base interactions energy: -194.628 where: short stacking energy: -83.173 Base-Backbone interact. energy: -0.002 local terms energy: -79.719913 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -266.457670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.457670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.613085 (E_RNA) where: Base-Base interactions energy: -189.262 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.001 local terms energy: -77.349453 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -26.035 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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -278.646669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.873971 (E_RNA) where: Base-Base interactions energy: -184.832 where: short stacking energy: -80.525 Base-Backbone interact. energy: -0.585 local terms energy: -93.457050 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -224.693012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.693012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.614198 (E_RNA) where: Base-Base interactions energy: -146.086 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.018 local terms energy: -80.510194 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 1.921 (S_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: 145 Temperature: 0.900000 Total energy: -298.611873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.611873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.858635 (E_RNA) where: Base-Base interactions energy: -203.636 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.070 local terms energy: -95.152351 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -298.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.592415 (E_RNA) where: Base-Base interactions energy: -208.998 where: short stacking energy: -88.430 Base-Backbone interact. energy: -0.001 local terms energy: -89.592776 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -294.113348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.113348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.325268 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -85.486 Base-Backbone interact. energy: -0.002 local terms energy: -87.773341 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -293.090797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.090797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.200728 (E_RNA) where: Base-Base interactions energy: -207.931 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.000 local terms energy: -85.269849 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -286.633298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.633298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.661795 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -84.009 Base-Backbone interact. energy: -0.400 local terms energy: -85.626604 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -281.797053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.797053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027033 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.008 local terms energy: -86.574872 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -26.013 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: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -279.975596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.975596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.026215 (E_RNA) where: Base-Base interactions energy: -197.791 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.018 local terms energy: -82.217315 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -268.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.221447 (E_RNA) where: Base-Base interactions energy: -177.155 where: short stacking energy: -71.148 Base-Backbone interact. energy: -0.040 local terms energy: -92.026822 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.472 (S_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: 145 Temperature: 1.300000 Total energy: -260.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.581224 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -79.565 Base-Backbone interact. energy: 0.796 local terms energy: -73.404206 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -7.948 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -24.728 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -227.271607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.027055 (E_RNA) where: Base-Base interactions energy: -154.297 where: short stacking energy: -73.032 Base-Backbone interact. energy: -0.224 local terms energy: -76.505806 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 3.755 (S_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: 146 Temperature: 0.900000 Total energy: -308.616394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.616394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.655666 (E_RNA) where: Base-Base interactions energy: -211.478 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.001 local terms energy: -97.177307 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -302.063085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.063085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.172049 (E_RNA) where: Base-Base interactions energy: -208.937 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.106 local terms energy: -93.129166 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -293.213690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.213690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.332949 (E_RNA) where: Base-Base interactions energy: -201.021 where: short stacking energy: -86.955 Base-Backbone interact. energy: -0.002 local terms energy: -92.309845 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -26.724 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: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -294.062191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.062191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.181825 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -89.372 Base-Backbone interact. energy: 0.117 local terms energy: -92.323199 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -288.544944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.544944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.641215 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.000 local terms energy: -94.529787 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -280.800823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.800823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.959357 (E_RNA) where: Base-Base interactions energy: -197.338 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.132 local terms energy: -83.489071 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -269.691031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.691031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.127479 (E_RNA) where: Base-Base interactions energy: -189.468 where: short stacking energy: -81.322 Base-Backbone interact. energy: -0.915 local terms energy: -79.744965 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -276.052361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.052361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.283467 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.009 local terms energy: -85.658525 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -26.030 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -260.926022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.926022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.231864 (E_RNA) where: Base-Base interactions energy: -182.602 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.069 local terms energy: -78.561151 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -28.083 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -210.835745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.835745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.521114 (E_RNA) where: Base-Base interactions energy: -155.225 where: short stacking energy: -64.323 Base-Backbone interact. energy: 1.047 local terms energy: -59.342945 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 2.685 (S_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: 147 Temperature: 0.900000 Total energy: -302.341494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.341494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.484122 (E_RNA) where: Base-Base interactions energy: -213.747 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.003 local terms energy: -88.734733 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -29.460 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -294.866215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.866215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.071050 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -89.612 Base-Backbone interact. energy: -0.001 local terms energy: -96.335060 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -296.141911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.141911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.156869 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.031 local terms energy: -92.607010 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -28.602 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -285.578969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.578969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.007236 (E_RNA) where: Base-Base interactions energy: -188.105 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.010 local terms energy: -97.892527 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.428 (S_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: 147 Temperature: 1.100000 Total energy: -282.883106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.883106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.041409 (E_RNA) where: Base-Base interactions energy: -194.571 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.001 local terms energy: -88.469514 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -23.883 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: 147 Temperature: 1.150000 Total energy: -284.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.989818 (E_RNA) where: Base-Base interactions energy: -193.887 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.012 local terms energy: -91.090942 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -284.366571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.366571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.475226 (E_RNA) where: Base-Base interactions energy: -195.602 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.002 local terms energy: -88.870799 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -269.705876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.705876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.114645 (E_RNA) where: Base-Base interactions energy: -182.704 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.684 local terms energy: -86.725931 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -26.325 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -267.220261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.220261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.397912 (E_RNA) where: Base-Base interactions energy: -185.692 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.127 local terms energy: -81.578750 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -209.367727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.367727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.660188 (E_RNA) where: Base-Base interactions energy: -146.677 where: short stacking energy: -57.810 Base-Backbone interact. energy: -0.097 local terms energy: -64.886418 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -307.987859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.104690 (E_RNA) where: Base-Base interactions energy: -206.608 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.589 local terms energy: -100.908276 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -296.780749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.780749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.007027 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.006 local terms energy: -93.362290 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -27.920 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -296.814012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.814012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.856653 (E_RNA) where: Base-Base interactions energy: -207.730 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.092 local terms energy: -89.033965 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -295.373684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.373684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.484182 (E_RNA) where: Base-Base interactions energy: -203.376 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.492 local terms energy: -91.616938 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -289.103458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.103458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.561230 (E_RNA) where: Base-Base interactions energy: -196.316 where: short stacking energy: -81.744 Base-Backbone interact. energy: -0.413 local terms energy: -92.832386 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.458 (S_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: 148 Temperature: 1.150000 Total energy: -282.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.965598 (E_RNA) where: Base-Base interactions energy: -196.565 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.018 local terms energy: -86.382581 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -277.788232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.788232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.833410 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.404 local terms energy: -80.072506 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -265.782143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.782143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.822685 (E_RNA) where: Base-Base interactions energy: -192.876 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.112 local terms energy: -72.835209 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -268.587017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.587017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799350 (E_RNA) where: Base-Base interactions energy: -178.138 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.192 local terms energy: -90.469653 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -233.105251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.105251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.627873 (E_RNA) where: Base-Base interactions energy: -168.248 where: short stacking energy: -66.118 Base-Backbone interact. energy: -0.359 local terms energy: -65.020450 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -304.889910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.889910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.034143 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.464 local terms energy: -93.537197 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -27.551 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -293.701210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.701210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.814804 (E_RNA) where: Base-Base interactions energy: -196.364 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.153 local terms energy: -97.297371 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -292.966685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.966685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.181798 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.069 local terms energy: -84.911973 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -295.088170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.088170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.277129 (E_RNA) where: Base-Base interactions energy: -207.703 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.045 local terms energy: -87.529067 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -25.478 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -284.286125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.286125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.341020 (E_RNA) where: Base-Base interactions energy: -198.693 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.001 local terms energy: -85.647418 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -21.156 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -286.705882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.705882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.165700 (E_RNA) where: Base-Base interactions energy: -193.195 where: short stacking energy: -85.308 Base-Backbone interact. energy: -0.052 local terms energy: -93.918586 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.460 (S_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: 149 Temperature: 1.200000 Total energy: -274.792132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.792132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.814774 (E_RNA) where: Base-Base interactions energy: -195.683 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.091 local terms energy: -79.040272 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -272.218428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.218428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.465671 (E_RNA) where: Base-Base interactions energy: -184.555 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.005 local terms energy: -87.905422 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -268.374647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.374647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.660931 (E_RNA) where: Base-Base interactions energy: -184.839 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.002 local terms energy: -83.820571 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -20.484 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -256.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.012913 (E_RNA) where: Base-Base interactions energy: -181.518 where: short stacking energy: -81.489 Base-Backbone interact. energy: -1.299 local terms energy: -74.195897 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.351 (S_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: 150 Temperature: 0.900000 Total energy: -302.793738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.793738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.047785 (E_RNA) where: Base-Base interactions energy: -206.699 where: short stacking energy: -95.011 Base-Backbone interact. energy: 0.421 local terms energy: -96.769496 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -297.021904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.021904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.186848 (E_RNA) where: Base-Base interactions energy: -202.284 where: short stacking energy: -91.719 Base-Backbone interact. energy: -0.105 local terms energy: -94.797385 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -27.128 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -289.893385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.893385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.213736 (E_RNA) where: Base-Base interactions energy: -197.815 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.312 local terms energy: -92.086945 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -287.811250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.811250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.075439 (E_RNA) where: Base-Base interactions energy: -204.268 where: short stacking energy: -84.909 Base-Backbone interact. energy: -0.103 local terms energy: -83.704023 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -285.418979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.418979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.503537 (E_RNA) where: Base-Base interactions energy: -200.961 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.352 local terms energy: -84.190705 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -28.514 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -281.325327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.325327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.416934 (E_RNA) where: Base-Base interactions energy: -192.569 where: short stacking energy: -80.346 Base-Backbone interact. energy: -0.206 local terms energy: -88.642011 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -276.002867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.002867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.131984 (E_RNA) where: Base-Base interactions energy: -191.106 where: short stacking energy: -81.361 Base-Backbone interact. energy: -0.001 local terms energy: -85.025286 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -27.501 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -269.198897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.198897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360977 (E_RNA) where: Base-Base interactions energy: -188.869 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.095 local terms energy: -80.396227 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -21.194 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -266.339621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.339621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.617156 (E_RNA) where: Base-Base interactions energy: -182.746 where: short stacking energy: -79.783 Base-Backbone interact. energy: -0.004 local terms energy: -83.867000 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -267.682452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.682452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.188843 (E_RNA) where: Base-Base interactions energy: -183.093 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.011 local terms energy: -85.085088 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.506 (S_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: 151 Temperature: 0.900000 Total energy: -302.441447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.441447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.733837 (E_RNA) where: Base-Base interactions energy: -204.872 where: short stacking energy: -88.795 Base-Backbone interact. energy: -0.001 local terms energy: -97.861034 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -307.181028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.181028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.354046 (E_RNA) where: Base-Base interactions energy: -212.684 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.001 local terms energy: -94.669169 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -300.108048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.108048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.131892 (E_RNA) where: Base-Base interactions energy: -201.515 where: short stacking energy: -84.901 Base-Backbone interact. energy: -0.539 local terms energy: -98.078301 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -293.024459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.024459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.532416 (E_RNA) where: Base-Base interactions energy: -198.268 where: short stacking energy: -79.812 Base-Backbone interact. energy: -0.130 local terms energy: -95.135295 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.508 (S_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: 151 Temperature: 1.100000 Total energy: -290.157852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.157852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.817140 (E_RNA) where: Base-Base interactions energy: -199.553 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.216 local terms energy: -91.047712 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.659 (S_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: 151 Temperature: 1.150000 Total energy: -278.884667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.884667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592642 (E_RNA) where: Base-Base interactions energy: -188.442 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.065 local terms energy: -91.085726 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.708 (S_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: 151 Temperature: 1.200000 Total energy: -276.947423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.947423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.407518 (E_RNA) where: Base-Base interactions energy: -192.806 where: short stacking energy: -84.968 Base-Backbone interact. energy: -0.005 local terms energy: -84.596887 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.460 (S_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: 151 Temperature: 1.250000 Total energy: -276.321641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.321641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564965 (E_RNA) where: Base-Base interactions energy: -191.854 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.157 local terms energy: -84.554811 where: bonds (distance) C4'-P energy: -8.599 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.243 (S_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: 151 Temperature: 1.300000 Total energy: -271.043005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.043005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.256483 (E_RNA) where: Base-Base interactions energy: -187.966 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.008 local terms energy: -83.282327 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -25.022 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -253.927075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.927075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.535689 (E_RNA) where: Base-Base interactions energy: -179.866 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.866 local terms energy: -73.803142 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.609 (S_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: 152 Temperature: 0.900000 Total energy: -305.849811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.849811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.876216 (E_RNA) where: Base-Base interactions energy: -210.214 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.002 local terms energy: -95.659872 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -303.022170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.022170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171375 (E_RNA) where: Base-Base interactions energy: -209.005 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.116 local terms energy: -94.051030 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -296.458251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.458251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.665009 (E_RNA) where: Base-Base interactions energy: -207.785 where: short stacking energy: -90.842 Base-Backbone interact. energy: -0.004 local terms energy: -88.875941 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -285.559353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.559353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.737505 (E_RNA) where: Base-Base interactions energy: -192.477 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.158 local terms energy: -93.103303 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -286.293869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.442010 (E_RNA) where: Base-Base interactions energy: -196.219 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.001 local terms energy: -90.221667 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -283.923429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.923429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.347493 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.687 local terms energy: -89.596748 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.424 (S_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: 152 Temperature: 1.200000 Total energy: -285.115606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.115606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.136623 (E_RNA) where: Base-Base interactions energy: -199.553 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.386 local terms energy: -85.198544 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -270.916395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.916395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.424573 (E_RNA) where: Base-Base interactions energy: -188.466 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.002 local terms energy: -82.956941 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.508 (S_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: 152 Temperature: 1.300000 Total energy: -276.674320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.674320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101703 (E_RNA) where: Base-Base interactions energy: -187.685 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.023 local terms energy: -89.393434 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.427 (S_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: 152 Temperature: 1.350000 Total energy: -271.665329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.665329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.898888 (E_RNA) where: Base-Base interactions energy: -177.061 where: short stacking energy: -75.128 Base-Backbone interact. energy: 1.146 local terms energy: -95.983895 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -303.389497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.389497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.571743 (E_RNA) where: Base-Base interactions energy: -208.060 where: short stacking energy: -91.357 Base-Backbone interact. energy: 1.708 local terms energy: -97.219934 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -307.780817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.780817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.792092 (E_RNA) where: Base-Base interactions energy: -211.757 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.273 local terms energy: -95.762206 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -302.275807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.275807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.534968 (E_RNA) where: Base-Base interactions energy: -208.926 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.651 local terms energy: -92.958706 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -294.236242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.236242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.263024 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -88.431 Base-Backbone interact. energy: -0.002 local terms energy: -92.967910 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -24.351 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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -291.654264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.654264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.654264 (E_RNA) where: Base-Base interactions energy: -207.440 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.049 local terms energy: -84.166016 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -26.577 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -278.646537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.760163 (E_RNA) where: Base-Base interactions energy: -188.436 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.012 local terms energy: -90.312517 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -275.718241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.718241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.914067 (E_RNA) where: Base-Base interactions energy: -194.953 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.029 local terms energy: -80.932690 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -275.445733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.445733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.530232 (E_RNA) where: Base-Base interactions energy: -189.256 where: short stacking energy: -79.160 Base-Backbone interact. energy: -0.201 local terms energy: -86.073264 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -25.287 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: 153 Temperature: 1.300000 Total energy: -274.499821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.499821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.658965 (E_RNA) where: Base-Base interactions energy: -183.597 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.028 local terms energy: -91.034755 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.843 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -239.038343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.038343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.413804 (E_RNA) where: Base-Base interactions energy: -160.421 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.595 local terms energy: -78.397866 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.375 (S_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: 154 Temperature: 0.900000 Total energy: -305.920601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.920601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.401656 (E_RNA) where: Base-Base interactions energy: -214.428 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.757 local terms energy: -91.216791 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.481 (S_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: 154 Temperature: 0.950000 Total energy: -298.036757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.036757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093175 (E_RNA) where: Base-Base interactions energy: -204.655 where: short stacking energy: -85.611 Base-Backbone interact. energy: -0.011 local terms energy: -93.427452 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -28.956 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -288.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.315496 (E_RNA) where: Base-Base interactions energy: -198.847 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.132 local terms energy: -89.336547 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -292.571470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.571470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.760199 (E_RNA) where: Base-Base interactions energy: -201.310 where: short stacking energy: -83.647 Base-Backbone interact. energy: -0.001 local terms energy: -91.449252 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -25.048 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -286.824420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.824420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.870668 (E_RNA) where: Base-Base interactions energy: -198.804 where: short stacking energy: -87.098 Base-Backbone interact. energy: 0.458 local terms energy: -88.524851 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -286.078128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.078128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.244626 (E_RNA) where: Base-Base interactions energy: -205.300 where: short stacking energy: -90.020 Base-Backbone interact. energy: 3.342 local terms energy: -84.286475 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -277.034836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.034836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.098485 (E_RNA) where: Base-Base interactions energy: -190.545 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.004 local terms energy: -86.548826 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -279.444373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.444373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.599950 (E_RNA) where: Base-Base interactions energy: -188.370 where: short stacking energy: -78.686 Base-Backbone interact. energy: 0.077 local terms energy: -91.306681 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -264.980985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.980985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.000417 (E_RNA) where: Base-Base interactions energy: -183.062 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.001 local terms energy: -81.936764 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -268.873670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.873670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930945 (E_RNA) where: Base-Base interactions energy: -189.204 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.136 local terms energy: -79.590762 where: bonds (distance) C4'-P energy: -10.150 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -303.485293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.485293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.670344 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -91.861 Base-Backbone interact. energy: -0.142 local terms energy: -99.471768 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -29.292 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -298.597709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.597709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.637692 (E_RNA) where: Base-Base interactions energy: -209.160 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.148 local terms energy: -89.329456 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -295.516620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.516620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.794790 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.002 local terms energy: -92.241973 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -296.087838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.087838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.123922 (E_RNA) where: Base-Base interactions energy: -210.326 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.032 local terms energy: -85.766374 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -283.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.758377 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.166 local terms energy: -82.165410 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -284.803870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.803870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.872180 (E_RNA) where: Base-Base interactions energy: -202.248 where: short stacking energy: -85.533 Base-Backbone interact. energy: 0.680 local terms energy: -83.304467 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -25.640 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -275.865164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.020784 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.007 local terms energy: -85.898470 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -22.736 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -278.493142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.493142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.642340 (E_RNA) where: Base-Base interactions energy: -188.670 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.002 local terms energy: -89.970950 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -250.847064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.847064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.252516 (E_RNA) where: Base-Base interactions energy: -176.740 where: short stacking energy: -63.266 Base-Backbone interact. energy: -0.152 local terms energy: -74.359776 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.405 (S_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: 155 Temperature: 1.350000 Total energy: -266.831703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.831703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.344261 (E_RNA) where: Base-Base interactions energy: -181.025 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.011 local terms energy: -86.308554 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.513 (S_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: 156 Temperature: 0.900000 Total energy: -298.950225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.950225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.139711 (E_RNA) where: Base-Base interactions energy: -201.922 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.009 local terms energy: -97.208971 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -27.430 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -296.147081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.147081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.629561 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.001 local terms energy: -96.729204 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.482 (S_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: 156 Temperature: 1.000000 Total energy: -304.061781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.061781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.329404 (E_RNA) where: Base-Base interactions energy: -207.272 where: short stacking energy: -93.866 Base-Backbone interact. energy: 0.341 local terms energy: -97.398977 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -26.525 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -284.682432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.682432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.820939 (E_RNA) where: Base-Base interactions energy: -194.788 where: short stacking energy: -78.459 Base-Backbone interact. energy: -0.008 local terms energy: -90.024981 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -281.241724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.241724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.296638 (E_RNA) where: Base-Base interactions energy: -188.477 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.080 local terms energy: -92.739106 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -23.363 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -288.712676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.712676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.893175 (E_RNA) where: Base-Base interactions energy: -196.723 where: short stacking energy: -85.693 Base-Backbone interact. energy: -0.001 local terms energy: -92.170027 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -282.602223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.602223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.759586 (E_RNA) where: Base-Base interactions energy: -188.883 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.010 local terms energy: -93.866849 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -28.014 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -277.010859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.035588 (E_RNA) where: Base-Base interactions energy: -198.077 where: short stacking energy: -77.711 Base-Backbone interact. energy: 1.821 local terms energy: -80.779460 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -267.827774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.827774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.044821 (E_RNA) where: Base-Base interactions energy: -190.421 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.898 local terms energy: -76.725569 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -25.562 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -265.104211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.104211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.588667 (E_RNA) where: Base-Base interactions energy: -177.594 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.007 local terms energy: -87.987891 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.484 (S_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: 157 Temperature: 0.900000 Total energy: -303.795911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.904448 (E_RNA) where: Base-Base interactions energy: -211.068 where: short stacking energy: -95.721 Base-Backbone interact. energy: -0.550 local terms energy: -92.286631 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -294.688423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.688423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.848254 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -87.433 Base-Backbone interact. energy: -0.001 local terms energy: -96.042848 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -302.915274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.915274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.973259 (E_RNA) where: Base-Base interactions energy: -203.585 where: short stacking energy: -84.840 Base-Backbone interact. energy: -0.036 local terms energy: -99.353105 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -293.669223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.669223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.714117 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.066 local terms energy: -93.380763 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -289.162641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.162641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.594800 (E_RNA) where: Base-Base interactions energy: -201.530 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.310 local terms energy: -87.754874 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.432 (S_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: 157 Temperature: 1.150000 Total energy: -283.397092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.397092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.472367 (E_RNA) where: Base-Base interactions energy: -189.659 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.020 local terms energy: -93.792961 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -26.208 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -275.924339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.924339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.322016 (E_RNA) where: Base-Base interactions energy: -185.837 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.004 local terms energy: -90.481229 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.398 (S_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: 157 Temperature: 1.250000 Total energy: -279.890917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.890917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129577 (E_RNA) where: Base-Base interactions energy: -191.184 where: short stacking energy: -79.612 Base-Backbone interact. energy: -0.856 local terms energy: -88.089743 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -268.113545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.113545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.386865 (E_RNA) where: Base-Base interactions energy: -185.250 where: short stacking energy: -80.419 Base-Backbone interact. energy: 0.850 local terms energy: -83.987260 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -263.094719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.094719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.405307 (E_RNA) where: Base-Base interactions energy: -179.993 where: short stacking energy: -71.653 Base-Backbone interact. energy: -0.083 local terms energy: -83.329071 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.311 (S_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: 158 Temperature: 0.900000 Total energy: -300.927908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.927908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.516662 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.020 local terms energy: -94.694892 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.589 (S_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: 158 Temperature: 0.950000 Total energy: -300.392378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.392378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.485014 (E_RNA) where: Base-Base interactions energy: -205.491 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.107 local terms energy: -94.886545 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -299.815731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.815731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.030894 (E_RNA) where: Base-Base interactions energy: -204.455 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.001 local terms energy: -95.575195 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -302.993214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.993214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.052065 (E_RNA) where: Base-Base interactions energy: -209.851 where: short stacking energy: -93.373 Base-Backbone interact. energy: 0.015 local terms energy: -93.216032 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -25.554 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -286.766995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.766995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.201891 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -84.427 Base-Backbone interact. energy: -0.158 local terms energy: -87.518428 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.435 (S_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: 158 Temperature: 1.150000 Total energy: -274.351225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.351225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.720043 (E_RNA) where: Base-Base interactions energy: -180.205 where: short stacking energy: -80.244 Base-Backbone interact. energy: -0.000 local terms energy: -94.514572 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.369 (S_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: 158 Temperature: 1.200000 Total energy: -278.636822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.636822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.883434 (E_RNA) where: Base-Base interactions energy: -194.855 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.008 local terms energy: -84.020758 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -287.557547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.557547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.582681 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -85.508 Base-Backbone interact. energy: -0.080 local terms energy: -87.696387 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -232.011943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.388699 (E_RNA) where: Base-Base interactions energy: -165.482 where: short stacking energy: -67.436 Base-Backbone interact. energy: -0.033 local terms energy: -66.873700 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.377 (S_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: 158 Temperature: 1.350000 Total energy: -256.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.755858 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.003 local terms energy: -77.935514 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -25.367 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -304.547111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.547111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.881683 (E_RNA) where: Base-Base interactions energy: -207.059 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.001 local terms energy: -97.821426 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.335 (S_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: 159 Temperature: 0.950000 Total energy: -305.391334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.391334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.463623 (E_RNA) where: Base-Base interactions energy: -211.951 where: short stacking energy: -93.989 Base-Backbone interact. energy: -0.139 local terms energy: -93.373090 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -301.332487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.332487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393460 (E_RNA) where: Base-Base interactions energy: -208.220 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.073 local terms energy: -93.100732 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -27.054 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: 159 Temperature: 1.050000 Total energy: -299.792115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.792115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.856442 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.001 local terms energy: -90.035517 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -283.588903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.588903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.720830 (E_RNA) where: Base-Base interactions energy: -190.669 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.616 local terms energy: -92.435711 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -280.475030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.475030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.886468 (E_RNA) where: Base-Base interactions energy: -193.313 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.072 local terms energy: -87.501362 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.411 (S_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: 159 Temperature: 1.200000 Total energy: -272.879841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.879841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.442687 (E_RNA) where: Base-Base interactions energy: -191.122 where: short stacking energy: -84.294 Base-Backbone interact. energy: 0.192 local terms energy: -82.513263 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.563 (S_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: 159 Temperature: 1.250000 Total energy: -277.054999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.054999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.216717 (E_RNA) where: Base-Base interactions energy: -192.410 where: short stacking energy: -81.299 Base-Backbone interact. energy: -0.253 local terms energy: -84.553253 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -25.041 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -258.484511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.484511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.935893 (E_RNA) where: Base-Base interactions energy: -177.422 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.003 local terms energy: -81.510702 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.451 (S_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: 159 Temperature: 1.350000 Total energy: -259.214597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.214597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.664275 (E_RNA) where: Base-Base interactions energy: -183.875 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.578 local terms energy: -75.211357 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.450 (S_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: 160 Temperature: 0.900000 Total energy: -300.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.472632 (E_RNA) where: Base-Base interactions energy: -206.495 where: short stacking energy: -93.700 Base-Backbone interact. energy: 1.953 local terms energy: -95.931159 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -292.903941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.903941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918013 (E_RNA) where: Base-Base interactions energy: -202.681 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.447 local terms energy: -89.790327 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -26.919 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -292.148998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.148998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.310698 (E_RNA) where: Base-Base interactions energy: -202.680 where: short stacking energy: -87.793 Base-Backbone interact. energy: -0.485 local terms energy: -89.146457 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -27.581 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: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -295.950168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.950168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.513023 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -82.041 Base-Backbone interact. energy: -0.308 local terms energy: -99.040440 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.563 (S_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: 160 Temperature: 1.100000 Total energy: -289.866226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.946901 (E_RNA) where: Base-Base interactions energy: -199.634 where: short stacking energy: -79.892 Base-Backbone interact. energy: -0.269 local terms energy: -90.043695 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -287.687040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.687040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.971666 (E_RNA) where: Base-Base interactions energy: -199.349 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.035 local terms energy: -88.587712 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -276.250568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.250568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.308881 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -80.517 Base-Backbone interact. energy: -0.000 local terms energy: -87.239110 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -274.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434821 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -81.313 Base-Backbone interact. energy: -0.083 local terms energy: -85.766756 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.346 (S_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: 160 Temperature: 1.300000 Total energy: -229.056653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.056653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.738778 (E_RNA) where: Base-Base interactions energy: -152.764 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.516 local terms energy: -80.458727 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 4.682 (S_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: 160 Temperature: 1.350000 Total energy: -269.209317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.209317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.393265 (E_RNA) where: Base-Base interactions energy: -184.122 where: short stacking energy: -75.665 Base-Backbone interact. energy: -1.090 local terms energy: -84.181256 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -301.840906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.840906 (E_RNA) where: Base-Base interactions energy: -212.660 where: short stacking energy: -88.957 Base-Backbone interact. energy: 0.593 local terms energy: -89.773954 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -296.104792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.104792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.245209 (E_RNA) where: Base-Base interactions energy: -206.640 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.860 local terms energy: -88.745803 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -294.079469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.079469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.129310 (E_RNA) where: Base-Base interactions energy: -203.898 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.001 local terms energy: -90.229695 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -27.033 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -292.992188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.992188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.096929 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.042 local terms energy: -86.763454 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -25.934 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: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -287.081749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.081749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.182680 (E_RNA) where: Base-Base interactions energy: -195.723 where: short stacking energy: -83.398 Base-Backbone interact. energy: -1.128 local terms energy: -90.331334 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -286.416279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.416279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.429034 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -82.339 Base-Backbone interact. energy: -0.097 local terms energy: -97.054560 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -25.009 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -276.171097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.548993 (E_RNA) where: Base-Base interactions energy: -188.914 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.001 local terms energy: -87.633905 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.378 (S_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: 161 Temperature: 1.250000 Total energy: -278.850714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.850714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.115461 (E_RNA) where: Base-Base interactions energy: -189.386 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.067 local terms energy: -89.662323 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -220.842642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.842642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.766583 (E_RNA) where: Base-Base interactions energy: -154.044 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.637 local terms energy: -70.085975 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 3.924 (S_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: 161 Temperature: 1.350000 Total energy: -253.439273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.439273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.016854 (E_RNA) where: Base-Base interactions energy: -185.872 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.020 local terms energy: -68.125202 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.578 (S_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: 162 Temperature: 0.900000 Total energy: -302.385949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.385949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.468858 (E_RNA) where: Base-Base interactions energy: -204.588 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.125 local terms energy: -97.755915 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -28.286 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -298.643544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.643544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.816495 (E_RNA) where: Base-Base interactions energy: -205.143 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.595 local terms energy: -93.078640 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -302.856052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.856052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.220610 (E_RNA) where: Base-Base interactions energy: -204.182 where: short stacking energy: -88.022 Base-Backbone interact. energy: -0.484 local terms energy: -98.553788 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -287.534995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.534995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.584733 (E_RNA) where: Base-Base interactions energy: -196.286 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.000 local terms energy: -91.298600 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -281.240815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.240815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.834019 (E_RNA) where: Base-Base interactions energy: -194.526 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.199 local terms energy: -87.109883 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.593 (S_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: 162 Temperature: 1.150000 Total energy: -286.605547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.605547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.742017 (E_RNA) where: Base-Base interactions energy: -202.785 where: short stacking energy: -88.077 Base-Backbone interact. energy: -0.001 local terms energy: -83.956284 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -283.873707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.873707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.970558 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.073 local terms energy: -89.760558 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -26.888 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: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -277.267116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.267116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.649625 (E_RNA) where: Base-Base interactions energy: -189.185 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.221 local terms energy: -88.244144 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -266.205136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.205136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.475175 (E_RNA) where: Base-Base interactions energy: -189.102 where: short stacking energy: -76.584 Base-Backbone interact. energy: -0.297 local terms energy: -77.075469 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.270 (S_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: 162 Temperature: 1.350000 Total energy: -261.179741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.179741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.553869 (E_RNA) where: Base-Base interactions energy: -186.412 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.246 local terms energy: -74.895666 where: bonds (distance) C4'-P energy: -6.056 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.374 (S_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: 163 Temperature: 0.900000 Total energy: -303.799793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.799793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.158957 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -94.408 Base-Backbone interact. energy: -0.001 local terms energy: -94.471527 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -29.213 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -301.973690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.973690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.032416 (E_RNA) where: Base-Base interactions energy: -208.174 where: short stacking energy: -87.032 Base-Backbone interact. energy: -0.002 local terms energy: -93.856082 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -297.234075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.234075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.269346 (E_RNA) where: Base-Base interactions energy: -203.040 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.005 local terms energy: -94.224360 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -25.113 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -286.913458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.913458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.965770 (E_RNA) where: Base-Base interactions energy: -201.192 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.680 local terms energy: -85.093526 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -288.714833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.714833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.901820 (E_RNA) where: Base-Base interactions energy: -194.370 where: short stacking energy: -88.091 Base-Backbone interact. energy: -0.368 local terms energy: -94.163807 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -285.563846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.591173 (E_RNA) where: Base-Base interactions energy: -198.107 where: short stacking energy: -84.336 Base-Backbone interact. energy: 0.904 local terms energy: -88.388201 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -27.781 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: 163 Temperature: 1.200000 Total energy: -272.438883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.438883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.071748 (E_RNA) where: Base-Base interactions energy: -182.968 where: short stacking energy: -75.292 Base-Backbone interact. energy: 0.096 local terms energy: -90.199852 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.633 (S_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: 163 Temperature: 1.250000 Total energy: -277.285036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.285036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.352231 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -88.240 Base-Backbone interact. energy: -0.005 local terms energy: -78.806502 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -23.648 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: 163 Temperature: 1.300000 Total energy: -269.012500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.012500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.055381 (E_RNA) where: Base-Base interactions energy: -187.856 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.034 local terms energy: -81.165405 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -259.625241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.625241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.133911 (E_RNA) where: Base-Base interactions energy: -176.100 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.062 local terms energy: -83.971507 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.509 (S_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: 164 Temperature: 0.900000 Total energy: -304.015689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.015689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.222159 (E_RNA) where: Base-Base interactions energy: -205.336 where: short stacking energy: -85.496 Base-Backbone interact. energy: -0.105 local terms energy: -98.781176 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -28.421 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -295.095891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.095891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.205338 (E_RNA) where: Base-Base interactions energy: -200.112 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.004 local terms energy: -95.089084 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -291.002086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.002086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.159484 (E_RNA) where: Base-Base interactions energy: -198.266 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.069 local terms energy: -92.824897 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -26.487 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -285.780110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.780110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.044737 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.025 local terms energy: -89.028910 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -293.343375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.343375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.568390 (E_RNA) where: Base-Base interactions energy: -201.665 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.003 local terms energy: -91.900878 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -273.820194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.820194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.820194 (E_RNA) where: Base-Base interactions energy: -187.410 where: short stacking energy: -75.114 Base-Backbone interact. energy: 0.034 local terms energy: -86.444146 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: -0.000 (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: 164 Temperature: 1.200000 Total energy: -275.164916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.164916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.224127 (E_RNA) where: Base-Base interactions energy: -198.427 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.124 local terms energy: -76.672363 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -272.932093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.932093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.969305 (E_RNA) where: Base-Base interactions energy: -188.920 where: short stacking energy: -81.150 Base-Backbone interact. energy: -0.108 local terms energy: -83.941778 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -268.844775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.844775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.035275 (E_RNA) where: Base-Base interactions energy: -184.111 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.004 local terms energy: -84.920404 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -25.310 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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -261.748690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.748690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.987123 (E_RNA) where: Base-Base interactions energy: -181.665 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.007 local terms energy: -80.315055 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -25.315 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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -303.802353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.802353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.802353 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.013 local terms energy: -89.189552 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -25.799 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -294.799007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.799007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.885782 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -84.765 Base-Backbone interact. energy: -0.025 local terms energy: -88.420213 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -25.741 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: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -296.069377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.069377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.338111 (E_RNA) where: Base-Base interactions energy: -205.264 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.023 local terms energy: -91.050490 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -25.791 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -292.112019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.112019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.194217 (E_RNA) where: Base-Base interactions energy: -200.104 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.114 local terms energy: -91.976817 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -282.850467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.850467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.956146 (E_RNA) where: Base-Base interactions energy: -191.212 where: short stacking energy: -79.802 Base-Backbone interact. energy: -0.003 local terms energy: -91.741729 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -27.984 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: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -279.698602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.698602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.794568 (E_RNA) where: Base-Base interactions energy: -187.883 where: short stacking energy: -79.904 Base-Backbone interact. energy: -1.411 local terms energy: -90.500406 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -257.716285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.716285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.061487 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -73.873 Base-Backbone interact. energy: -0.075 local terms energy: -74.510781 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -22.504 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -275.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.060947 (E_RNA) where: Base-Base interactions energy: -193.402 where: short stacking energy: -75.473 Base-Backbone interact. energy: 0.103 local terms energy: -82.762087 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -264.774134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.774134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.308625 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.193 local terms energy: -86.857940 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.534 (S_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: 165 Temperature: 1.350000 Total energy: -256.845325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.845325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.988185 (E_RNA) where: Base-Base interactions energy: -178.727 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.017 local terms energy: -78.243386 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -22.824 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: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -304.770001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.770001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.787313 (E_RNA) where: Base-Base interactions energy: -208.681 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.000 local terms energy: -96.106383 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -292.967793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.967793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.026508 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.106 local terms energy: -86.468724 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -295.667206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.667206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.846885 (E_RNA) where: Base-Base interactions energy: -206.485 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.066 local terms energy: -89.295487 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -293.745249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.745249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.988114 (E_RNA) where: Base-Base interactions energy: -202.600 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.044 local terms energy: -91.344205 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.243 (S_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: 166 Temperature: 1.100000 Total energy: -280.399369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.399369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.522382 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.143 local terms energy: -91.760820 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -25.961 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -288.454098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.454098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.487860 (E_RNA) where: Base-Base interactions energy: -200.137 where: short stacking energy: -86.758 Base-Backbone interact. energy: -0.084 local terms energy: -88.267003 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -273.633498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.633498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.717175 (E_RNA) where: Base-Base interactions energy: -190.366 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.039 local terms energy: -83.312678 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -25.537 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -273.303604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.303604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.321920 (E_RNA) where: Base-Base interactions energy: -192.704 where: short stacking energy: -82.532 Base-Backbone interact. energy: 0.219 local terms energy: -80.837071 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -272.277639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.277639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.887626 (E_RNA) where: Base-Base interactions energy: -185.680 where: short stacking energy: -82.947 Base-Backbone interact. energy: -0.570 local terms energy: -86.637371 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -10.068 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.610 (S_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: 166 Temperature: 1.350000 Total energy: -258.394601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.394601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.687164 (E_RNA) where: Base-Base interactions energy: -174.168 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.118 local terms energy: -84.401299 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.293 (S_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: 167 Temperature: 0.900000 Total energy: -303.216128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.216128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.285206 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -81.952 Base-Backbone interact. energy: -0.339 local terms energy: -101.827453 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -28.123 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -297.421131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.421131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.613736 (E_RNA) where: Base-Base interactions energy: -203.403 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.107 local terms energy: -94.103445 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -294.324222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.324222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.549234 (E_RNA) where: Base-Base interactions energy: -205.873 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.707 local terms energy: -87.969113 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -288.823955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.823955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.844163 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -85.655 Base-Backbone interact. energy: -0.559 local terms energy: -86.985147 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -289.211329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.211329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.222282 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -91.645 Base-Backbone interact. energy: 2.895 local terms energy: -90.550806 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -287.095448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.095448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.482998 (E_RNA) where: Base-Base interactions energy: -202.265 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.062 local terms energy: -85.155364 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -288.459338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.459338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.542278 (E_RNA) where: Base-Base interactions energy: -200.065 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.000 local terms energy: -88.476517 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -270.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.376789 (E_RNA) where: Base-Base interactions energy: -188.493 where: short stacking energy: -82.280 Base-Backbone interact. energy: -0.001 local terms energy: -82.882725 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.487 (S_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: 167 Temperature: 1.300000 Total energy: -272.650887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.650887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.803723 (E_RNA) where: Base-Base interactions energy: -192.780 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.242 local terms energy: -79.781783 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -266.672714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.672714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.743741 (E_RNA) where: Base-Base interactions energy: -184.547 where: short stacking energy: -76.339 Base-Backbone interact. energy: -0.253 local terms energy: -81.943929 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -305.704761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.704761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.796673 (E_RNA) where: Base-Base interactions energy: -209.781 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.095 local terms energy: -95.920342 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -291.336030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.336030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.739188 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.003 local terms energy: -92.369941 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.403 (S_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: 168 Temperature: 1.000000 Total energy: -290.726595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.726595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.987075 (E_RNA) where: Base-Base interactions energy: -197.387 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.011 local terms energy: -93.588293 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -291.146385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.146385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.200805 (E_RNA) where: Base-Base interactions energy: -200.128 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.012 local terms energy: -91.060420 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -283.541007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.541007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.608780 (E_RNA) where: Base-Base interactions energy: -193.514 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.578 local terms energy: -89.517071 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -24.448 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: 168 Temperature: 1.150000 Total energy: -278.340242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.340242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.745070 (E_RNA) where: Base-Base interactions energy: -188.213 where: short stacking energy: -77.680 Base-Backbone interact. energy: -0.003 local terms energy: -90.529194 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.405 (S_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: 168 Temperature: 1.200000 Total energy: -280.070987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.070987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.096857 (E_RNA) where: Base-Base interactions energy: -191.713 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.052 local terms energy: -88.331687 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -271.122523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.122523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.356992 (E_RNA) where: Base-Base interactions energy: -194.198 where: short stacking energy: -75.740 Base-Backbone interact. energy: 0.044 local terms energy: -77.202585 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -273.469681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.469681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.021574 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -81.251 Base-Backbone interact. energy: -0.551 local terms energy: -79.834418 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.552 (S_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: 168 Temperature: 1.350000 Total energy: -264.123258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.123258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.575039 (E_RNA) where: Base-Base interactions energy: -184.678 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.218 local terms energy: -79.679351 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -300.833607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.833607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.968262 (E_RNA) where: Base-Base interactions energy: -205.432 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.007 local terms energy: -95.528938 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -28.053 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -297.768341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.768341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.832043 (E_RNA) where: Base-Base interactions energy: -209.493 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.001 local terms energy: -88.337949 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -303.546182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.546182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.695802 (E_RNA) where: Base-Base interactions energy: -205.025 where: short stacking energy: -86.095 Base-Backbone interact. energy: -0.002 local terms energy: -98.668607 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -293.782543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.782543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.810001 (E_RNA) where: Base-Base interactions energy: -204.788 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.430 local terms energy: -88.591978 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -25.409 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: 169 Temperature: 1.100000 Total energy: -292.786545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.021965 (E_RNA) where: Base-Base interactions energy: -203.826 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.002 local terms energy: -89.193447 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -281.444882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.558241 (E_RNA) where: Base-Base interactions energy: -195.528 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.012 local terms energy: -86.018470 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -25.948 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -280.779831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.779831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.936444 (E_RNA) where: Base-Base interactions energy: -191.854 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.071 local terms energy: -89.011720 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -27.264 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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -280.863707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.863707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.891867 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -85.509 Base-Backbone interact. energy: 0.202 local terms energy: -79.901081 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -269.182541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.182541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.459329 (E_RNA) where: Base-Base interactions energy: -188.408 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.142 local terms energy: -80.909365 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.277 (S_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: 169 Temperature: 1.350000 Total energy: -260.948229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.948229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.102746 (E_RNA) where: Base-Base interactions energy: -183.488 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.023 local terms energy: -77.591533 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -302.647493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.647493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.773131 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.002 local terms energy: -92.384012 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -26.135 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -292.710793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.710793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.753000 (E_RNA) where: Base-Base interactions energy: -202.805 where: short stacking energy: -83.127 Base-Backbone interact. energy: -0.167 local terms energy: -89.780883 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -26.153 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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -295.892673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.892673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.106271 (E_RNA) where: Base-Base interactions energy: -203.579 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.426 local terms energy: -92.101492 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -290.497730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.497730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.707398 (E_RNA) where: Base-Base interactions energy: -195.906 where: short stacking energy: -84.034 Base-Backbone interact. energy: 0.322 local terms energy: -95.123040 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.210 (S_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: 170 Temperature: 1.100000 Total energy: -287.682691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.682691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.272703 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -84.560 Base-Backbone interact. energy: -0.041 local terms energy: -98.031563 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.590 (S_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: 170 Temperature: 1.150000 Total energy: -272.758093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.758093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.232817 (E_RNA) where: Base-Base interactions energy: -190.892 where: short stacking energy: -78.217 Base-Backbone interact. energy: -0.077 local terms energy: -82.263828 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.475 (S_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: 170 Temperature: 1.200000 Total energy: -273.144892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.144892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.566687 (E_RNA) where: Base-Base interactions energy: -187.739 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.065 local terms energy: -85.763477 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.422 (S_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: 170 Temperature: 1.250000 Total energy: -267.518856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.518856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.912786 (E_RNA) where: Base-Base interactions energy: -189.840 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.065 local terms energy: -78.008130 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.394 (S_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: 170 Temperature: 1.300000 Total energy: -272.462840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.508564 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -81.573 Base-Backbone interact. energy: -0.552 local terms energy: -80.069728 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -267.134875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.134875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.322540 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -82.738 Base-Backbone interact. energy: 0.232 local terms energy: -78.264623 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -300.035043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.053535 (E_RNA) where: Base-Base interactions energy: -201.565 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.003 local terms energy: -98.485889 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -25.852 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -294.444011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.543006 (E_RNA) where: Base-Base interactions energy: -200.571 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.001 local terms energy: -93.971328 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -294.802925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.802925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.903826 (E_RNA) where: Base-Base interactions energy: -203.636 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.001 local terms energy: -91.266655 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -26.114 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -292.439189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.439189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.563127 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.094 local terms energy: -89.715077 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -285.911160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.911160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.973555 (E_RNA) where: Base-Base interactions energy: -196.847 where: short stacking energy: -85.239 Base-Backbone interact. energy: -0.064 local terms energy: -89.063192 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -275.259252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.259252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.346175 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.073 local terms energy: -77.080229 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -26.516 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -278.988625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.988625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.097918 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.665 local terms energy: -84.263238 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -274.378904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.378904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.408236 (E_RNA) where: Base-Base interactions energy: -204.790 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.157 local terms energy: -69.461099 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -269.691056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.691056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.137802 (E_RNA) where: Base-Base interactions energy: -191.187 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.006 local terms energy: -78.945212 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.447 (S_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: 171 Temperature: 1.350000 Total energy: -265.193408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.193408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.646251 (E_RNA) where: Base-Base interactions energy: -179.450 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.070 local terms energy: -86.126995 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.453 (S_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: 172 Temperature: 0.900000 Total energy: -300.835620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.835620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.014518 (E_RNA) where: Base-Base interactions energy: -213.312 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.501 local terms energy: -87.201936 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -298.315450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.315450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.406530 (E_RNA) where: Base-Base interactions energy: -212.082 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.515 local terms energy: -85.810256 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -295.234964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.234964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.258461 (E_RNA) where: Base-Base interactions energy: -202.397 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.165 local terms energy: -92.696059 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -287.291755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.291755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.393999 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -85.013 Base-Backbone interact. energy: -0.009 local terms energy: -85.479821 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -284.200741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.200741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.521595 (E_RNA) where: Base-Base interactions energy: -195.497 where: short stacking energy: -81.339 Base-Backbone interact. energy: -0.003 local terms energy: -89.021543 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.321 (S_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: 172 Temperature: 1.150000 Total energy: -278.187384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.187384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.379457 (E_RNA) where: Base-Base interactions energy: -195.233 where: short stacking energy: -78.990 Base-Backbone interact. energy: -0.510 local terms energy: -82.636462 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -22.259 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -278.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.427849 (E_RNA) where: Base-Base interactions energy: -194.198 where: short stacking energy: -79.736 Base-Backbone interact. energy: -0.487 local terms energy: -83.742525 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -28.375 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: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -276.644508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.644508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.820766 (E_RNA) where: Base-Base interactions energy: -189.924 where: short stacking energy: -79.790 Base-Backbone interact. energy: -0.325 local terms energy: -86.571691 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -263.429764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.429764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.770600 (E_RNA) where: Base-Base interactions energy: -180.531 where: short stacking energy: -78.101 Base-Backbone interact. energy: -0.004 local terms energy: -83.235327 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -23.571 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: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -251.372730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.372730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.077221 (E_RNA) where: Base-Base interactions energy: -164.494 where: short stacking energy: -70.055 Base-Backbone interact. energy: 0.825 local terms energy: -88.408962 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.704 (S_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: 173 Temperature: 0.900000 Total energy: -308.304360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.315496 (E_RNA) where: Base-Base interactions energy: -209.819 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.094 local terms energy: -98.402878 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -301.658207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.658207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.754086 (E_RNA) where: Base-Base interactions energy: -207.377 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.480 local terms energy: -93.896943 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -28.167 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -298.241413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.241413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.370552 (E_RNA) where: Base-Base interactions energy: -205.775 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.162 local terms energy: -92.434278 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -27.239 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -295.186110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.186110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.378362 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.038 local terms energy: -93.765229 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -27.279 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -293.659904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.659904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.753801 (E_RNA) where: Base-Base interactions energy: -206.045 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.288 local terms energy: -87.421024 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -278.490230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.490230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.549608 (E_RNA) where: Base-Base interactions energy: -190.833 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.477 local terms energy: -87.239318 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -283.715151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.715151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.004149 (E_RNA) where: Base-Base interactions energy: -195.786 where: short stacking energy: -86.524 Base-Backbone interact. energy: -0.001 local terms energy: -88.216744 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -262.168660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.168660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.577729 (E_RNA) where: Base-Base interactions energy: -181.589 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.128 local terms energy: -80.861182 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -25.008 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -256.823565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.823565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.013498 (E_RNA) where: Base-Base interactions energy: -184.133 where: short stacking energy: -75.489 Base-Backbone interact. energy: -0.073 local terms energy: -72.806762 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -19.742 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: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -260.228455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.228455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.837627 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.225 local terms energy: -83.988478 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.609 (S_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: 174 Temperature: 0.900000 Total energy: -304.198529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.198529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.219060 (E_RNA) where: Base-Base interactions energy: -213.088 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.002 local terms energy: -91.129136 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -25.970 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -300.529643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.529643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.641255 (E_RNA) where: Base-Base interactions energy: -209.044 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.000 local terms energy: -91.596769 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -27.816 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -296.419505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.419505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049630 (E_RNA) where: Base-Base interactions energy: -203.665 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.550 local terms energy: -92.834256 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.630 (S_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: 174 Temperature: 1.050000 Total energy: -289.919701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.919701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063614 (E_RNA) where: Base-Base interactions energy: -196.017 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.001 local terms energy: -94.045360 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -26.404 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -287.806309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.806309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.901764 (E_RNA) where: Base-Base interactions energy: -196.329 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.003 local terms energy: -91.570263 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -25.906 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -281.919403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.919403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.336368 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -85.738 Base-Backbone interact. energy: -0.003 local terms energy: -84.160191 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.417 (S_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: 174 Temperature: 1.200000 Total energy: -279.031584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.031584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.216666 (E_RNA) where: Base-Base interactions energy: -190.158 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.066 local terms energy: -88.991957 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -25.692 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -251.622714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.622714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.792138 (E_RNA) where: Base-Base interactions energy: -174.446 where: short stacking energy: -70.582 Base-Backbone interact. energy: -0.379 local terms energy: -76.966892 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -279.008705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.008705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.299105 (E_RNA) where: Base-Base interactions energy: -187.608 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.055 local terms energy: -91.635295 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -261.013650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.013650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.161644 (E_RNA) where: Base-Base interactions energy: -182.488 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.675 local terms energy: -77.998424 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -301.368437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.368437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.494309 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -86.589 Base-Backbone interact. energy: 0.054 local terms energy: -96.822558 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -25.908 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -296.510608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.627802 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.066 local terms energy: -89.654944 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -27.018 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -297.555735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.555735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.611305 (E_RNA) where: Base-Base interactions energy: -203.359 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.001 local terms energy: -94.251638 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -289.659214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.659214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.864790 (E_RNA) where: Base-Base interactions energy: -202.566 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.647 local terms energy: -86.651827 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -26.690 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -286.119053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.119053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.189888 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.012 local terms energy: -90.986065 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -278.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.296088 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.105 local terms energy: -84.894481 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.245 (S_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: 175 Temperature: 1.200000 Total energy: -279.044148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.044148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.461785 (E_RNA) where: Base-Base interactions energy: -200.158 where: short stacking energy: -87.571 Base-Backbone interact. energy: 0.236 local terms energy: -79.540549 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.418 (S_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: 175 Temperature: 1.250000 Total energy: -268.339487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.339487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.438104 (E_RNA) where: Base-Base interactions energy: -184.195 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.110 local terms energy: -84.133340 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -24.390 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -264.247921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.247921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.507781 (E_RNA) where: Base-Base interactions energy: -183.446 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.017 local terms energy: -81.044588 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -258.351133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.351133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.606788 (E_RNA) where: Base-Base interactions energy: -183.842 where: short stacking energy: -72.732 Base-Backbone interact. energy: -0.281 local terms energy: -74.483250 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -300.996658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.996658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.176993 (E_RNA) where: Base-Base interactions energy: -202.585 where: short stacking energy: -86.644 Base-Backbone interact. energy: 0.931 local terms energy: -99.522210 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -300.525372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.525372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.582223 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.006 local terms energy: -89.218454 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -294.313252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.313252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.362642 (E_RNA) where: Base-Base interactions energy: -201.019 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.221 local terms energy: -93.122523 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -288.823775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.823775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.021376 (E_RNA) where: Base-Base interactions energy: -193.946 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.635 local terms energy: -94.440405 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -283.112309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.112309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.115230 (E_RNA) where: Base-Base interactions energy: -197.052 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.013 local terms energy: -86.049766 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -23.500 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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -277.373300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.449862 (E_RNA) where: Base-Base interactions energy: -193.976 where: short stacking energy: -81.439 Base-Backbone interact. energy: 1.232 local terms energy: -84.706498 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -24.298 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -291.112227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.112227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.291437 (E_RNA) where: Base-Base interactions energy: -202.164 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.014 local terms energy: -89.113235 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -249.602604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.602604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.756669 (E_RNA) where: Base-Base interactions energy: -171.882 where: short stacking energy: -69.675 Base-Backbone interact. energy: -0.285 local terms energy: -77.589554 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -266.574053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.574053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.589265 (E_RNA) where: Base-Base interactions energy: -184.094 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.064 local terms energy: -82.431295 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -241.018274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.018274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.255107 (E_RNA) where: Base-Base interactions energy: -166.407 where: short stacking energy: -67.696 Base-Backbone interact. energy: 0.014 local terms energy: -74.862716 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.237 (S_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: 177 Temperature: 0.900000 Total energy: -305.772122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.772122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.962627 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.217 local terms energy: -99.064916 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -28.681 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -295.955170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.955170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.286051 (E_RNA) where: Base-Base interactions energy: -195.465 where: short stacking energy: -86.488 Base-Backbone interact. energy: -0.538 local terms energy: -100.282942 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.331 (S_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: 177 Temperature: 1.000000 Total energy: -291.361218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.361218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721640 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.002 local terms energy: -86.640017 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.360 (S_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: 177 Temperature: 1.050000 Total energy: -287.040058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.040058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.230501 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -78.554 Base-Backbone interact. energy: -1.452 local terms energy: -91.256083 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -24.338 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -289.835642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.845687 (E_RNA) where: Base-Base interactions energy: -200.067 where: short stacking energy: -82.158 Base-Backbone interact. energy: 0.017 local terms energy: -89.795747 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -28.504 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -286.001538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.001538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.207999 (E_RNA) where: Base-Base interactions energy: -190.903 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.770 local terms energy: -94.535365 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -26.937 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -275.467104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.467104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.617254 (E_RNA) where: Base-Base interactions energy: -191.494 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.801 local terms energy: -83.321499 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -271.836437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.053947 (E_RNA) where: Base-Base interactions energy: -193.554 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.598 local terms energy: -77.902175 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -240.626230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.626230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.237502 (E_RNA) where: Base-Base interactions energy: -174.731 where: short stacking energy: -70.396 Base-Backbone interact. energy: -0.305 local terms energy: -66.202245 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.611 (S_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: 177 Temperature: 1.350000 Total energy: -267.266394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.266394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583164 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.059 local terms energy: -85.092395 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -292.176978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.176978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.761930 (E_RNA) where: Base-Base interactions energy: -196.799 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.270 local terms energy: -95.693031 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.585 (S_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: 178 Temperature: 0.950000 Total energy: -299.125564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.125564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.125825 (E_RNA) where: Base-Base interactions energy: -208.750 where: short stacking energy: -91.578 Base-Backbone interact. energy: -0.080 local terms energy: -90.295861 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -24.870 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -292.826864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.826864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.172797 (E_RNA) where: Base-Base interactions energy: -196.798 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.020 local terms energy: -96.354806 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.346 (S_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: 178 Temperature: 1.050000 Total energy: -286.324182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.324182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.649090 (E_RNA) where: Base-Base interactions energy: -200.076 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.470 local terms energy: -86.103132 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.325 (S_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: 178 Temperature: 1.100000 Total energy: -285.542935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.668737 (E_RNA) where: Base-Base interactions energy: -195.432 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.102 local terms energy: -90.135238 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -284.530475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.530475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.796079 (E_RNA) where: Base-Base interactions energy: -197.572 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.519 local terms energy: -86.704481 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -282.190057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.190057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.240897 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.868 local terms energy: -81.271998 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -273.975386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.975386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.041927 (E_RNA) where: Base-Base interactions energy: -191.780 where: short stacking energy: -82.147 Base-Backbone interact. energy: -0.086 local terms energy: -82.176290 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -26.777 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -270.398293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.398293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.514936 (E_RNA) where: Base-Base interactions energy: -185.833 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.016 local terms energy: -84.666273 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -27.891 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -259.539680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.539680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.932905 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.289 local terms energy: -73.359555 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -7.388 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.393 (S_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: 179 Temperature: 0.900000 Total energy: -299.681027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.681027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738759 (E_RNA) where: Base-Base interactions energy: -212.928 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.001 local terms energy: -86.810294 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -26.599 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: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -297.760770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.760770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.903506 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.068 local terms energy: -88.772436 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -26.405 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -296.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.421640 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.001 local terms energy: -93.307226 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -294.668654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.668654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.899372 (E_RNA) where: Base-Base interactions energy: -203.920 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.056 local terms energy: -90.923360 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -28.043 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -281.887542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.887542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.239873 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.695 local terms energy: -85.242168 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -282.861672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.861672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.126361 (E_RNA) where: Base-Base interactions energy: -200.421 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.032 local terms energy: -82.673477 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -277.654246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.654246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.055505 (E_RNA) where: Base-Base interactions energy: -190.868 where: short stacking energy: -76.592 Base-Backbone interact. energy: -0.074 local terms energy: -87.113614 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.401 (S_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: 179 Temperature: 1.250000 Total energy: -273.228691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.228691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.343516 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.011 local terms energy: -79.802119 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -264.308441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.308441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.731968 (E_RNA) where: Base-Base interactions energy: -184.283 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.002 local terms energy: -80.447050 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.424 (S_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: 179 Temperature: 1.350000 Total energy: -273.154002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.154002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.361258 (E_RNA) where: Base-Base interactions energy: -184.425 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.082 local terms energy: -88.853878 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -301.935633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.935633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.973916 (E_RNA) where: Base-Base interactions energy: -211.463 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.046 local terms energy: -90.465155 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -303.668573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.668573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.820131 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.620 local terms energy: -91.519727 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -294.498234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.498234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.720621 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -89.106 Base-Backbone interact. energy: -0.002 local terms energy: -90.031932 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -25.595 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -291.705496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.705496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.824571 (E_RNA) where: Base-Base interactions energy: -202.352 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.158 local terms energy: -89.313814 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -22.981 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -284.506099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.506099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.676687 (E_RNA) where: Base-Base interactions energy: -194.278 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.006 local terms energy: -90.393534 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -278.111886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.111886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.388590 (E_RNA) where: Base-Base interactions energy: -196.252 where: short stacking energy: -84.171 Base-Backbone interact. energy: -0.009 local terms energy: -82.127647 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.277 (S_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: 180 Temperature: 1.200000 Total energy: -282.426827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.426827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.514125 (E_RNA) where: Base-Base interactions energy: -199.213 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.473 local terms energy: -82.827674 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -282.438348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.438348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.855033 (E_RNA) where: Base-Base interactions energy: -192.038 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.431 local terms energy: -90.386158 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.417 (S_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: 180 Temperature: 1.300000 Total energy: -266.009847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.009847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.636389 (E_RNA) where: Base-Base interactions energy: -185.076 where: short stacking energy: -80.397 Base-Backbone interact. energy: 1.096 local terms energy: -82.656740 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.627 (S_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: 180 Temperature: 1.350000 Total energy: -261.037809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.037809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.277987 (E_RNA) where: Base-Base interactions energy: -187.878 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.199 local terms energy: -73.200952 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -298.899923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.964821 (E_RNA) where: Base-Base interactions energy: -206.981 where: short stacking energy: -90.591 Base-Backbone interact. energy: 0.091 local terms energy: -92.074138 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -26.324 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -297.430510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.430510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.642018 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.239 local terms energy: -102.836066 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -289.391910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.391910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.527135 (E_RNA) where: Base-Base interactions energy: -199.009 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.145 local terms energy: -90.372751 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -25.417 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -287.485385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.485385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.705289 (E_RNA) where: Base-Base interactions energy: -205.402 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.062 local terms energy: -82.241583 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.220 (S_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: 181 Temperature: 1.100000 Total energy: -290.244535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.244535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.404120 (E_RNA) where: Base-Base interactions energy: -199.725 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.045 local terms energy: -90.633878 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -274.484156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.484156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.572925 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.076 local terms energy: -85.492392 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -280.670196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.670196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.764964 (E_RNA) where: Base-Base interactions energy: -194.430 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.038 local terms energy: -86.296734 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -273.730562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.730562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.897846 (E_RNA) where: Base-Base interactions energy: -195.294 where: short stacking energy: -83.457 Base-Backbone interact. energy: -0.080 local terms energy: -78.523941 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -261.681863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.681863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.164815 (E_RNA) where: Base-Base interactions energy: -182.581 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.014 local terms energy: -79.569099 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.483 (S_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: 181 Temperature: 1.350000 Total energy: -260.731481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.731481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.859687 (E_RNA) where: Base-Base interactions energy: -183.507 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.094 local terms energy: -77.258738 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -300.153587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.153587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.318340 (E_RNA) where: Base-Base interactions energy: -209.564 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.381 local terms energy: -90.372858 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -28.991 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -295.910701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.991810 (E_RNA) where: Base-Base interactions energy: -202.791 where: short stacking energy: -91.521 Base-Backbone interact. energy: -0.005 local terms energy: -93.196056 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -26.273 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -296.237442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.293609 (E_RNA) where: Base-Base interactions energy: -204.143 where: short stacking energy: -87.291 Base-Backbone interact. energy: -0.139 local terms energy: -92.011778 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -288.022933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.022933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.189092 (E_RNA) where: Base-Base interactions energy: -204.281 where: short stacking energy: -88.718 Base-Backbone interact. energy: -0.041 local terms energy: -83.867600 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -288.884597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.884597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.188155 (E_RNA) where: Base-Base interactions energy: -198.644 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.066 local terms energy: -90.478469 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -283.903678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.903678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.042245 (E_RNA) where: Base-Base interactions energy: -194.155 where: short stacking energy: -85.070 Base-Backbone interact. energy: 1.485 local terms energy: -91.371925 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -25.449 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -279.901522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.901522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.201763 (E_RNA) where: Base-Base interactions energy: -187.893 where: short stacking energy: -81.344 Base-Backbone interact. energy: -0.001 local terms energy: -92.308412 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -269.618956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.618956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.874845 (E_RNA) where: Base-Base interactions energy: -185.431 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.177 local terms energy: -84.266975 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -247.012488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.012488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.462978 (E_RNA) where: Base-Base interactions energy: -172.827 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.767 local terms energy: -73.868185 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.450 (S_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: 182 Temperature: 1.350000 Total energy: -236.204298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.204298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.577638 (E_RNA) where: Base-Base interactions energy: -166.027 where: short stacking energy: -70.961 Base-Backbone interact. energy: 2.639 local terms energy: -73.189820 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -298.360920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.360920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.613375 (E_RNA) where: Base-Base interactions energy: -201.666 where: short stacking energy: -89.522 Base-Backbone interact. energy: -0.086 local terms energy: -96.860785 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -27.200 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -304.599504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.599504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.648813 (E_RNA) where: Base-Base interactions energy: -209.454 where: short stacking energy: -87.265 Base-Backbone interact. energy: -0.050 local terms energy: -95.145445 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -28.569 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -300.982987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.982987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195708 (E_RNA) where: Base-Base interactions energy: -208.421 where: short stacking energy: -86.852 Base-Backbone interact. energy: 0.861 local terms energy: -93.635737 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -28.453 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -290.978309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.978309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.065367 (E_RNA) where: Base-Base interactions energy: -198.887 where: short stacking energy: -89.111 Base-Backbone interact. energy: -0.059 local terms energy: -92.119417 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -29.439 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -290.046319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.046319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.062330 (E_RNA) where: Base-Base interactions energy: -200.731 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.181 local terms energy: -89.149536 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -282.006826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.006826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.267860 (E_RNA) where: Base-Base interactions energy: -189.032 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.499 local terms energy: -92.736438 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -277.130770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.130770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.280671 (E_RNA) where: Base-Base interactions energy: -198.432 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.011 local terms energy: -78.837054 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -277.595266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.801103 (E_RNA) where: Base-Base interactions energy: -185.817 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.076 local terms energy: -91.907574 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -27.995 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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -266.865404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.865404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.912020 (E_RNA) where: Base-Base interactions energy: -186.696 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.064 local terms energy: -80.152241 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -8.689 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -239.340345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.340345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.050918 (E_RNA) where: Base-Base interactions energy: -169.969 where: short stacking energy: -75.146 Base-Backbone interact. energy: -0.705 local terms energy: -69.377586 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.711 (S_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: 184 Temperature: 0.900000 Total energy: -305.406445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.406445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.657575 (E_RNA) where: Base-Base interactions energy: -207.013 where: short stacking energy: -92.150 Base-Backbone interact. energy: -0.009 local terms energy: -98.636119 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -291.558951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.558951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.723651 (E_RNA) where: Base-Base interactions energy: -205.530 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.002 local terms energy: -86.192155 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -25.356 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -295.119686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.119686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.128674 (E_RNA) where: Base-Base interactions energy: -201.581 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.020 local terms energy: -93.527916 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -27.726 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -284.332986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.332986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.554844 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.034 local terms energy: -86.090527 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -26.123 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -289.009971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.009971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.070447 (E_RNA) where: Base-Base interactions energy: -200.568 where: short stacking energy: -85.307 Base-Backbone interact. energy: -0.057 local terms energy: -88.444731 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -28.391 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: 184 Temperature: 1.150000 Total energy: -279.318602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.318602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.318602 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -78.327 Base-Backbone interact. energy: -0.043 local terms energy: -84.476667 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -282.318021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.318021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.498782 (E_RNA) where: Base-Base interactions energy: -193.282 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.115 local terms energy: -89.101728 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -28.430 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -274.311028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.311028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.410832 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.007 local terms energy: -80.564440 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -8.941 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -270.007924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.007924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.364414 (E_RNA) where: Base-Base interactions energy: -181.951 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.615 local terms energy: -87.797539 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -261.262592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.262592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.401638 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -82.007 Base-Backbone interact. energy: 1.163 local terms energy: -76.363683 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -20.625 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -306.789688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.789688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.859558 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.087 local terms energy: -97.839568 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -28.846 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -302.717635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.717635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.997314 (E_RNA) where: Base-Base interactions energy: -204.238 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.244 local terms energy: -98.514728 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -291.633141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.864271 (E_RNA) where: Base-Base interactions energy: -200.669 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.388 local terms energy: -90.807876 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -28.659 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -300.362168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.362168 (E_RNA) where: Base-Base interactions energy: -204.846 where: short stacking energy: -88.019 Base-Backbone interact. energy: -0.000 local terms energy: -95.515750 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: -0.000 (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: 185 Temperature: 1.100000 Total energy: -287.741274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.741274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.171393 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.604 local terms energy: -84.503679 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.430 (S_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: 185 Temperature: 1.150000 Total energy: -286.828169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.828169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.873312 (E_RNA) where: Base-Base interactions energy: -195.324 where: short stacking energy: -81.125 Base-Backbone interact. energy: -0.328 local terms energy: -91.221244 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -25.929 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -264.807242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.807242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.023903 (E_RNA) where: Base-Base interactions energy: -187.782 where: short stacking energy: -78.982 Base-Backbone interact. energy: -0.001 local terms energy: -77.241785 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -24.772 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -275.988324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.988324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.007682 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.012 local terms energy: -78.853398 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -267.068513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.068513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.140465 (E_RNA) where: Base-Base interactions energy: -190.229 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.005 local terms energy: -76.906510 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -267.551707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.551707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.733738 (E_RNA) where: Base-Base interactions energy: -181.070 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.109 local terms energy: -86.555275 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -304.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.942654 (E_RNA) where: Base-Base interactions energy: -209.879 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.001 local terms energy: -95.062100 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -28.952 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -297.954976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.954976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.121745 (E_RNA) where: Base-Base interactions energy: -208.492 where: short stacking energy: -89.446 Base-Backbone interact. energy: 1.254 local terms energy: -90.884333 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -292.444331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.444331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.620380 (E_RNA) where: Base-Base interactions energy: -202.732 where: short stacking energy: -86.803 Base-Backbone interact. energy: -0.120 local terms energy: -89.767870 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -290.770088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.770088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.794897 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.375 local terms energy: -87.631162 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -285.549469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.549469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.625286 (E_RNA) where: Base-Base interactions energy: -194.855 where: short stacking energy: -82.243 Base-Backbone interact. energy: -0.094 local terms energy: -90.675329 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -27.312 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -291.650134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.650134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.797055 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -83.590 Base-Backbone interact. energy: -0.002 local terms energy: -95.194257 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -28.039 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -277.362569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.362569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.713923 (E_RNA) where: Base-Base interactions energy: -189.129 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.053 local terms energy: -88.531741 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.351 (S_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: 186 Temperature: 1.250000 Total energy: -277.684535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.684535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.978591 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -83.806 Base-Backbone interact. energy: -0.001 local terms energy: -83.828774 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -25.258 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -265.444824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.951182 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -78.090 Base-Backbone interact. energy: 0.488 local terms energy: -81.004893 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.506 (S_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: 186 Temperature: 1.350000 Total energy: -259.508733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.508733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.935676 (E_RNA) where: Base-Base interactions energy: -178.276 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.097 local terms energy: -81.562766 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.427 (S_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: 187 Temperature: 0.900000 Total energy: -308.348805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.348805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.524398 (E_RNA) where: Base-Base interactions energy: -210.908 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.144 local terms energy: -97.473055 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -302.254573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.254573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.366806 (E_RNA) where: Base-Base interactions energy: -211.492 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.001 local terms energy: -90.873348 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -24.854 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -297.563772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.563772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.832352 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.071 local terms energy: -90.172664 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -26.975 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -283.449421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.449421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.636437 (E_RNA) where: Base-Base interactions energy: -197.110 where: short stacking energy: -85.578 Base-Backbone interact. energy: -0.217 local terms energy: -86.308935 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -289.666455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.666455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.693648 (E_RNA) where: Base-Base interactions energy: -193.216 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.033 local terms energy: -96.445423 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -23.374 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -288.474507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.474507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.513477 (E_RNA) where: Base-Base interactions energy: -204.418 where: short stacking energy: -90.143 Base-Backbone interact. energy: -0.273 local terms energy: -83.822129 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -274.752780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.752780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.898861 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.101 local terms energy: -86.363035 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -27.149 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -269.979874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.979874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.331564 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.233 local terms energy: -76.509280 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -268.503182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.503182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.593584 (E_RNA) where: Base-Base interactions energy: -185.019 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.216 local terms energy: -83.358331 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -24.955 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -265.618675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.618675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.862816 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.354 local terms energy: -75.442083 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -299.272268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.393187 (E_RNA) where: Base-Base interactions energy: -210.587 where: short stacking energy: -94.888 Base-Backbone interact. energy: -0.012 local terms energy: -88.794726 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -26.399 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -295.471714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.471714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.846499 (E_RNA) where: Base-Base interactions energy: -201.925 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.122 local terms energy: -93.799088 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.375 (S_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: 188 Temperature: 1.000000 Total energy: -293.433850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.433850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.611724 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.212 local terms energy: -82.536369 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -288.688266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.688266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.903061 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.101 local terms energy: -90.580065 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -285.804358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.804358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.378624 (E_RNA) where: Base-Base interactions energy: -189.936 where: short stacking energy: -82.477 Base-Backbone interact. energy: -0.001 local terms energy: -96.441326 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.574 (S_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: 188 Temperature: 1.150000 Total energy: -282.476075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.476075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.524702 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.098 local terms energy: -88.730770 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -287.218604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.218604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.366693 (E_RNA) where: Base-Base interactions energy: -191.596 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.577 local terms energy: -95.193836 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -271.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.027151 (E_RNA) where: Base-Base interactions energy: -188.417 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.066 local terms energy: -83.544568 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -22.907 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -270.983323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.983323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.325121 (E_RNA) where: Base-Base interactions energy: -182.952 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.071 local terms energy: -88.302246 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.342 (S_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: 188 Temperature: 1.350000 Total energy: -240.935596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.935596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.113348 (E_RNA) where: Base-Base interactions energy: -176.396 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.190 local terms energy: -64.527201 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -7.903 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -298.882777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.882777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.910431 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.001 local terms energy: -93.117176 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -300.494867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.494867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.573371 (E_RNA) where: Base-Base interactions energy: -202.762 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.011 local terms energy: -97.800595 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -295.403007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.403007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.563009 (E_RNA) where: Base-Base interactions energy: -205.914 where: short stacking energy: -85.631 Base-Backbone interact. energy: 1.413 local terms energy: -91.062238 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -291.838949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.838949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.002552 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.004 local terms energy: -93.917218 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -27.244 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -282.761677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.761677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.868938 (E_RNA) where: Base-Base interactions energy: -198.039 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.032 local terms energy: -84.798331 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -25.662 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -276.978270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.978270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.726700 (E_RNA) where: Base-Base interactions energy: -192.766 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.173 local terms energy: -84.788171 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.748 (S_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: 189 Temperature: 1.200000 Total energy: -272.495572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.495572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.919143 (E_RNA) where: Base-Base interactions energy: -183.944 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.241 local terms energy: -88.734107 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.424 (S_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: 189 Temperature: 1.250000 Total energy: -271.839426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.839426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848666 (E_RNA) where: Base-Base interactions energy: -198.810 where: short stacking energy: -82.168 Base-Backbone interact. energy: -0.602 local terms energy: -72.436451 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -7.461 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -266.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.174645 (E_RNA) where: Base-Base interactions energy: -177.722 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.066 local terms energy: -88.386624 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -25.005 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -239.973395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.973395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.333961 (E_RNA) where: Base-Base interactions energy: -160.974 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.044 local terms energy: -79.316152 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.361 (S_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: 190 Temperature: 0.900000 Total energy: -299.379268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.379268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.508958 (E_RNA) where: Base-Base interactions energy: -204.819 where: short stacking energy: -87.159 Base-Backbone interact. energy: -0.001 local terms energy: -94.688556 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -28.009 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -296.224667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.224667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.342808 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.524 local terms energy: -95.880263 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -28.110 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: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -290.894587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.894587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.384738 (E_RNA) where: Base-Base interactions energy: -194.132 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.597 local terms energy: -96.654997 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.490 (S_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: 190 Temperature: 1.050000 Total energy: -297.694475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.694475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.848348 (E_RNA) where: Base-Base interactions energy: -210.730 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.209 local terms energy: -86.909377 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -292.392302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.392302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.432394 (E_RNA) where: Base-Base interactions energy: -204.256 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.001 local terms energy: -88.175362 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -26.982 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -280.334479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.334479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817816 (E_RNA) where: Base-Base interactions energy: -187.282 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.004 local terms energy: -93.531043 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.483 (S_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: 190 Temperature: 1.200000 Total energy: -278.465867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.465867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.596411 (E_RNA) where: Base-Base interactions energy: -193.177 where: short stacking energy: -80.358 Base-Backbone interact. energy: -0.315 local terms energy: -85.104511 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -273.069801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.069801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.449448 (E_RNA) where: Base-Base interactions energy: -191.166 where: short stacking energy: -81.366 Base-Backbone interact. energy: -0.117 local terms energy: -82.166891 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -260.759340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.759340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.069883 (E_RNA) where: Base-Base interactions energy: -184.206 where: short stacking energy: -74.884 Base-Backbone interact. energy: -0.629 local terms energy: -76.235080 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.311 (S_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: 190 Temperature: 1.350000 Total energy: -261.928439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.928439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.263040 (E_RNA) where: Base-Base interactions energy: -185.753 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.240 local terms energy: -76.269822 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.335 (S_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: 191 Temperature: 0.900000 Total energy: -299.927720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.927720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.134413 (E_RNA) where: Base-Base interactions energy: -207.474 where: short stacking energy: -92.829 Base-Backbone interact. energy: -0.873 local terms energy: -91.787568 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -298.596340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.596340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.623688 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.128 local terms energy: -92.100138 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -294.885222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.885222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.083949 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -89.200 Base-Backbone interact. energy: -0.552 local terms energy: -88.135743 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -29.689 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -295.531558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.531558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.678768 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -91.452 Base-Backbone interact. energy: -0.001 local terms energy: -93.606840 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -26.323 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -288.664982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.664982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.819920 (E_RNA) where: Base-Base interactions energy: -203.678 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.005 local terms energy: -85.137105 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -25.987 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -284.644620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.644620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.656249 (E_RNA) where: Base-Base interactions energy: -201.810 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.007 local terms energy: -82.838733 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -274.665351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.665351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.897226 (E_RNA) where: Base-Base interactions energy: -187.015 where: short stacking energy: -78.080 Base-Backbone interact. energy: -0.094 local terms energy: -87.788144 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -273.263204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.263204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.752122 (E_RNA) where: Base-Base interactions energy: -195.485 where: short stacking energy: -82.358 Base-Backbone interact. energy: -0.002 local terms energy: -78.264736 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.489 (S_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: 191 Temperature: 1.300000 Total energy: -268.548386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.548386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.758850 (E_RNA) where: Base-Base interactions energy: -186.170 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.423 local terms energy: -82.166029 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.210 (S_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: 191 Temperature: 1.350000 Total energy: -258.971219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.971219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.504708 (E_RNA) where: Base-Base interactions energy: -181.986 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.728 local terms energy: -76.790034 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.533 (S_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: 192 Temperature: 0.900000 Total energy: -300.370663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.370663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.408704 (E_RNA) where: Base-Base interactions energy: -204.643 where: short stacking energy: -86.253 Base-Backbone interact. energy: -0.097 local terms energy: -95.668260 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -305.169661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.169661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.222329 (E_RNA) where: Base-Base interactions energy: -206.263 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.000 local terms energy: -98.959544 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -27.812 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -294.491033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.491033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.626744 (E_RNA) where: Base-Base interactions energy: -202.734 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.001 local terms energy: -91.891465 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -25.732 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -288.314251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.314251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.571699 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -88.818 Base-Backbone interact. energy: 0.113 local terms energy: -86.908390 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -283.754420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.754420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.284663 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.101 local terms energy: -83.017999 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.530 (S_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: 192 Temperature: 1.150000 Total energy: -289.035077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.035077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.251771 (E_RNA) where: Base-Base interactions energy: -198.000 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.250 local terms energy: -91.001655 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -27.656 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -278.398544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.615201 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.007 local terms energy: -87.921389 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -24.494 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -274.227374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.227374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.324367 (E_RNA) where: Base-Base interactions energy: -197.955 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.034 local terms energy: -76.335291 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -23.657 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -252.227555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.227555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.400837 (E_RNA) where: Base-Base interactions energy: -175.717 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.587 local terms energy: -76.096500 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -264.436253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.436253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.912858 (E_RNA) where: Base-Base interactions energy: -185.420 where: short stacking energy: -79.726 Base-Backbone interact. energy: 1.311 local terms energy: -80.803609 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.477 (S_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: 193 Temperature: 0.900000 Total energy: -300.719126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.719126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.060219 (E_RNA) where: Base-Base interactions energy: -208.204 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.097 local terms energy: -92.759821 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -27.672 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -295.709451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.709451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.088474 (E_RNA) where: Base-Base interactions energy: -198.654 where: short stacking energy: -82.934 Base-Backbone interact. energy: -0.020 local terms energy: -97.414585 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -290.742000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.742000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.059839 (E_RNA) where: Base-Base interactions energy: -197.391 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.000 local terms energy: -93.668907 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -291.474915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.474915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.607901 (E_RNA) where: Base-Base interactions energy: -201.376 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.001 local terms energy: -90.230478 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -26.626 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -283.686476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689824 (E_RNA) where: Base-Base interactions energy: -195.285 where: short stacking energy: -81.322 Base-Backbone interact. energy: -0.295 local terms energy: -88.110085 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -25.006 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -292.534351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.534351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.593241 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -81.304 Base-Backbone interact. energy: -0.002 local terms energy: -94.536957 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -275.412525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.412525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680544 (E_RNA) where: Base-Base interactions energy: -193.984 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.106 local terms energy: -81.591315 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -24.681 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -274.665686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.665686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.800758 (E_RNA) where: Base-Base interactions energy: -187.381 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.015 local terms energy: -87.405307 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -266.777766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.777766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.041433 (E_RNA) where: Base-Base interactions energy: -191.109 where: short stacking energy: -82.317 Base-Backbone interact. energy: -0.254 local terms energy: -75.678252 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -266.260508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.260508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.461307 (E_RNA) where: Base-Base interactions energy: -189.785 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.289 local terms energy: -76.386772 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -24.896 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -297.750560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.750560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.850997 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -88.666 Base-Backbone interact. energy: -0.008 local terms energy: -92.450291 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -28.608 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: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -297.808060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.808060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.856809 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.141 local terms energy: -94.783190 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -28.068 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -297.885393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.288942 (E_RNA) where: Base-Base interactions energy: -207.076 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.003 local terms energy: -91.210675 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.404 (S_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: 194 Temperature: 1.050000 Total energy: -289.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.727556 (E_RNA) where: Base-Base interactions energy: -200.217 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.244 local terms energy: -89.266703 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -286.662373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.662373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298539 (E_RNA) where: Base-Base interactions energy: -191.757 where: short stacking energy: -80.121 Base-Backbone interact. energy: -0.031 local terms energy: -95.510535 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.636 (S_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: 194 Temperature: 1.150000 Total energy: -280.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.446406 (E_RNA) where: Base-Base interactions energy: -190.285 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.019 local terms energy: -90.142608 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -279.758456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.758456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.004660 (E_RNA) where: Base-Base interactions energy: -189.897 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.003 local terms energy: -90.104674 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -27.301 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: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -280.668473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.668473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.925507 (E_RNA) where: Base-Base interactions energy: -199.277 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.025 local terms energy: -81.623818 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -271.320808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.320808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.498789 (E_RNA) where: Base-Base interactions energy: -186.649 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.001 local terms energy: -84.848716 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -260.826781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.826781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.003315 (E_RNA) where: Base-Base interactions energy: -183.443 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.100 local terms energy: -77.460423 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -301.519072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.519072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.639325 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.107 local terms energy: -94.225749 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -27.196 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -294.855838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.855838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.077245 (E_RNA) where: Base-Base interactions energy: -207.201 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.082 local terms energy: -87.794160 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -26.790 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: 195 Temperature: 1.000000 Total energy: -292.115385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.115385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.199798 (E_RNA) where: Base-Base interactions energy: -198.032 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.006 local terms energy: -94.161815 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -294.492704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.492704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.492704 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.011 local terms energy: -98.218147 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 1.100000 Total energy: -292.068140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.068140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.359148 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.122 local terms energy: -92.256329 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -277.878014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.878014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.016099 (E_RNA) where: Base-Base interactions energy: -187.345 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.003 local terms energy: -90.668124 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -24.847 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: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -270.291526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.291526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.433909 (E_RNA) where: Base-Base interactions energy: -192.581 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.205 local terms energy: -77.647971 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -275.586083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.586083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.937552 (E_RNA) where: Base-Base interactions energy: -194.719 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.065 local terms energy: -81.153833 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.351 (S_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: 195 Temperature: 1.300000 Total energy: -261.784878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.784878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.993856 (E_RNA) where: Base-Base interactions energy: -183.473 where: short stacking energy: -76.645 Base-Backbone interact. energy: 1.251 local terms energy: -79.772438 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.209 (S_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: 195 Temperature: 1.350000 Total energy: -265.643176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.643176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.371631 (E_RNA) where: Base-Base interactions energy: -178.622 where: short stacking energy: -79.457 Base-Backbone interact. energy: -0.097 local terms energy: -87.653162 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.728 (S_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: 196 Temperature: 0.900000 Total energy: -289.737593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.737593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181309 (E_RNA) where: Base-Base interactions energy: -197.034 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.092 local terms energy: -93.055530 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.444 (S_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: 196 Temperature: 0.950000 Total energy: -299.609460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.609460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.875277 (E_RNA) where: Base-Base interactions energy: -201.693 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.212 local terms energy: -97.970951 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -292.920731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.129612 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -85.649 Base-Backbone interact. energy: -0.620 local terms energy: -93.913253 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.209 (S_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: 196 Temperature: 1.050000 Total energy: -296.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089658 (E_RNA) where: Base-Base interactions energy: -202.774 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.043 local terms energy: -94.271836 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -28.895 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -293.465984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.474164 (E_RNA) where: Base-Base interactions energy: -200.128 where: short stacking energy: -83.327 Base-Backbone interact. energy: 0.047 local terms energy: -93.393185 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -23.750 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -283.012788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.012788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.196676 (E_RNA) where: Base-Base interactions energy: -197.295 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.090 local terms energy: -85.811716 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -278.553759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.553759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.693392 (E_RNA) where: Base-Base interactions energy: -193.060 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.024 local terms energy: -85.609168 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -274.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.375329 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.013 local terms energy: -83.122419 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -11.097 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -267.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.161911 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.100 local terms energy: -84.586847 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -25.559 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -270.716483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.716483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.901320 (E_RNA) where: Base-Base interactions energy: -189.812 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.003 local terms energy: -81.086418 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -26.296 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -302.202433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.202433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.211885 (E_RNA) where: Base-Base interactions energy: -200.696 where: short stacking energy: -85.793 Base-Backbone interact. energy: -0.001 local terms energy: -101.514988 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -26.826 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -306.600590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.600590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704103 (E_RNA) where: Base-Base interactions energy: -212.359 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.528 local terms energy: -93.816580 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -28.237 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -292.447792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.447792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.534643 (E_RNA) where: Base-Base interactions energy: -202.816 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.100 local terms energy: -89.619127 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -288.617893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.617893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.666345 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.004 local terms energy: -92.290410 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -290.108324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.108324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.428450 (E_RNA) where: Base-Base interactions energy: -192.895 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.002 local terms energy: -97.531442 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -289.705845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.705845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.761962 (E_RNA) where: Base-Base interactions energy: -206.278 where: short stacking energy: -84.826 Base-Backbone interact. energy: 0.173 local terms energy: -83.656668 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -274.978441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.978441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.114710 (E_RNA) where: Base-Base interactions energy: -185.652 where: short stacking energy: -77.796 Base-Backbone interact. energy: 1.002 local terms energy: -90.464492 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -271.512153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.512153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.844750 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -77.718 Base-Backbone interact. energy: -0.091 local terms energy: -80.176240 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -259.629264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.629264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.974105 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.002 local terms energy: -73.445620 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -24.699 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: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -266.165197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.165197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.230858 (E_RNA) where: Base-Base interactions energy: -186.023 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.026 local terms energy: -80.181366 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -302.711032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.825676 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.003 local terms energy: -95.044494 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -295.432318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.432318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.547321 (E_RNA) where: Base-Base interactions energy: -199.423 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.000 local terms energy: -96.123513 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -27.394 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -297.286844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.286844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.870029 (E_RNA) where: Base-Base interactions energy: -200.171 where: short stacking energy: -84.779 Base-Backbone interact. energy: -0.066 local terms energy: -97.633102 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.583 (S_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: 198 Temperature: 1.050000 Total energy: -296.008681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.008681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.035505 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -88.064 Base-Backbone interact. energy: -0.049 local terms energy: -91.675920 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -26.435 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -285.118171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.118171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.153291 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -72.919 Base-Backbone interact. energy: -0.605 local terms energy: -94.762287 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -277.769966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.769966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.859958 (E_RNA) where: Base-Base interactions energy: -199.865 where: short stacking energy: -86.547 Base-Backbone interact. energy: 0.911 local terms energy: -78.905896 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -23.555 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -276.943456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.943456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.189513 (E_RNA) where: Base-Base interactions energy: -188.640 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.290 local terms energy: -88.259785 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -27.275 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -275.706071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.706071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.913216 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.983 local terms energy: -90.095587 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -267.961311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.961311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.163290 (E_RNA) where: Base-Base interactions energy: -193.251 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.031 local terms energy: -74.881164 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -23.069 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -271.507213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.507213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.898782 (E_RNA) where: Base-Base interactions energy: -187.092 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.502 local terms energy: -84.304256 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.392 (S_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: 199 Temperature: 0.900000 Total energy: -309.422116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.422116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.536709 (E_RNA) where: Base-Base interactions energy: -211.445 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.018 local terms energy: -98.073719 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -294.754650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.754650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.828425 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.774 local terms energy: -84.520606 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -292.824103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.930929 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.280 local terms energy: -87.681555 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -285.367128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.367128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551554 (E_RNA) where: Base-Base interactions energy: -193.668 where: short stacking energy: -78.507 Base-Backbone interact. energy: -0.023 local terms energy: -91.860811 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -281.903711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.903711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.057498 (E_RNA) where: Base-Base interactions energy: -194.422 where: short stacking energy: -84.226 Base-Backbone interact. energy: -0.004 local terms energy: -87.631200 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -277.265537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.265537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.619399 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.002 local terms energy: -87.445084 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -274.636189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.835433 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -81.408 Base-Backbone interact. energy: -0.057 local terms energy: -89.627174 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -26.044 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -277.086215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.086215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.087024 (E_RNA) where: Base-Base interactions energy: -193.198 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.052 local terms energy: -83.837638 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -25.082 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -269.196256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.196256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.510901 (E_RNA) where: Base-Base interactions energy: -181.321 where: short stacking energy: -78.530 Base-Backbone interact. energy: -0.026 local terms energy: -88.164708 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -252.094438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.094438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.276212 (E_RNA) where: Base-Base interactions energy: -177.699 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.320 local terms energy: -74.256458 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -306.739704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.739704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818239 (E_RNA) where: Base-Base interactions energy: -206.687 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.563 local terms energy: -99.568266 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -26.998 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -296.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.383509 (E_RNA) where: Base-Base interactions energy: -206.211 where: short stacking energy: -90.828 Base-Backbone interact. energy: -0.107 local terms energy: -90.066233 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -26.339 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: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -294.713699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.713699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.026433 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.159 local terms energy: -95.232391 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.313 (S_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: 200 Temperature: 1.050000 Total energy: -296.204867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.420747 (E_RNA) where: Base-Base interactions energy: -204.727 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.703 local terms energy: -90.991507 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -282.678918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.678918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.773927 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.002 local terms energy: -82.364959 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -26.243 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -278.459189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.459189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.892155 (E_RNA) where: Base-Base interactions energy: -194.911 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.010 local terms energy: -83.971151 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.433 (S_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: 200 Temperature: 1.200000 Total energy: -283.205198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.205198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.429329 (E_RNA) where: Base-Base interactions energy: -192.724 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.001 local terms energy: -90.704829 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -24.159 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -276.052327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.052327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.494558 (E_RNA) where: Base-Base interactions energy: -189.980 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.085 local terms energy: -86.429237 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.442 (S_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: 200 Temperature: 1.300000 Total energy: -263.454300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.454300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566289 (E_RNA) where: Base-Base interactions energy: -187.884 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.542 local terms energy: -75.140151 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -26.026 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -270.134396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.134396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.199931 (E_RNA) where: Base-Base interactions energy: -182.835 where: short stacking energy: -72.932 Base-Backbone interact. energy: -0.017 local terms energy: -87.347790 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -304.306792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.306792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.333174 (E_RNA) where: Base-Base interactions energy: -213.919 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.003 local terms energy: -90.410207 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -295.597387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.597387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.833808 (E_RNA) where: Base-Base interactions energy: -201.667 where: short stacking energy: -87.639 Base-Backbone interact. energy: -0.008 local terms energy: -94.158697 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -290.954542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.954542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.427567 (E_RNA) where: Base-Base interactions energy: -201.594 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.016 local terms energy: -89.817322 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.473 (S_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: 201 Temperature: 1.050000 Total energy: -287.074427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.074427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.099893 (E_RNA) where: Base-Base interactions energy: -197.491 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.045 local terms energy: -89.563547 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -291.965123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.965123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.977944 (E_RNA) where: Base-Base interactions energy: -204.643 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.025 local terms energy: -87.309972 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -279.138070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.138070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.373083 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.030 local terms energy: -88.985422 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -281.142015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.142015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.491543 (E_RNA) where: Base-Base interactions energy: -188.470 where: short stacking energy: -79.394 Base-Backbone interact. energy: -0.207 local terms energy: -92.814416 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.350 (S_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: 201 Temperature: 1.250000 Total energy: -282.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.160375 (E_RNA) where: Base-Base interactions energy: -198.380 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.002 local terms energy: -84.778534 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -268.759158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.759158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.370264 (E_RNA) where: Base-Base interactions energy: -182.053 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.338 local terms energy: -86.979319 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.611 (S_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: 201 Temperature: 1.350000 Total energy: -264.088334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.088334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.775629 (E_RNA) where: Base-Base interactions energy: -181.234 where: short stacking energy: -89.518 Base-Backbone interact. energy: 0.385 local terms energy: -84.927270 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -298.319870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.319870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.409143 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.118 local terms energy: -93.951009 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -299.297487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.297487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.368481 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -91.320 Base-Backbone interact. energy: -0.001 local terms energy: -94.397463 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -291.272630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.272630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.814302 (E_RNA) where: Base-Base interactions energy: -195.763 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.094 local terms energy: -95.957113 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.542 (S_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: 202 Temperature: 1.050000 Total energy: -290.664283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.664283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.743926 (E_RNA) where: Base-Base interactions energy: -202.141 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.008 local terms energy: -88.594746 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -290.323494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.323494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.438317 (E_RNA) where: Base-Base interactions energy: -198.981 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.666 local terms energy: -90.791309 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -285.642744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.642744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.734210 (E_RNA) where: Base-Base interactions energy: -200.829 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.018 local terms energy: -84.887713 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -26.849 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -276.244628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.244628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.427404 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.171 local terms energy: -74.959623 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -25.620 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -277.444366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.670372 (E_RNA) where: Base-Base interactions energy: -195.089 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.005 local terms energy: -82.576158 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -26.660 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -274.924689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.924689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.014691 (E_RNA) where: Base-Base interactions energy: -196.719 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.021 local terms energy: -78.274275 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -26.674 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -256.859735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.859735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.911637 (E_RNA) where: Base-Base interactions energy: -182.524 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.379 local terms energy: -75.008199 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 1.052 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -307.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.561091 (E_RNA) where: Base-Base interactions energy: -212.212 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.002 local terms energy: -95.346866 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -299.633679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.633679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.848036 (E_RNA) where: Base-Base interactions energy: -209.624 where: short stacking energy: -90.091 Base-Backbone interact. energy: -0.643 local terms energy: -89.580767 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -295.114232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.114232 (E_RNA) where: Base-Base interactions energy: -199.525 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.276 local terms energy: -95.312802 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -290.702289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.702289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.022528 (E_RNA) where: Base-Base interactions energy: -199.431 where: short stacking energy: -86.682 Base-Backbone interact. energy: -0.004 local terms energy: -91.587562 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -289.014699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.014699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.062353 (E_RNA) where: Base-Base interactions energy: -196.965 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.098 local terms energy: -91.999050 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -284.621844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.621844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.911488 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -82.970 Base-Backbone interact. energy: 0.877 local terms energy: -90.153057 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -269.962001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.962001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.041056 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.001 local terms energy: -89.816144 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -24.376 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -273.695586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.695586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.950560 (E_RNA) where: Base-Base interactions energy: -188.118 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.076 local terms energy: -85.756299 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -255.285791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.285791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.535649 (E_RNA) where: Base-Base interactions energy: -176.812 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.101 local terms energy: -78.622528 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -261.066546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.066546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.482332 (E_RNA) where: Base-Base interactions energy: -179.624 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.093 local terms energy: -81.765950 where: bonds (distance) C4'-P energy: -7.462 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.416 (S_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: 204 Temperature: 0.900000 Total energy: -300.450715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.450715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.699356 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.002 local terms energy: -100.001846 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -298.509398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.509398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.908370 (E_RNA) where: Base-Base interactions energy: -206.227 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.067 local terms energy: -92.614768 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -295.479727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.479727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.683149 (E_RNA) where: Base-Base interactions energy: -205.287 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.000 local terms energy: -90.395791 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -288.652926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.652926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.801821 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -86.723 Base-Backbone interact. energy: 1.771 local terms energy: -90.673702 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -282.778034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.778034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.865000 (E_RNA) where: Base-Base interactions energy: -196.050 where: short stacking energy: -81.642 Base-Backbone interact. energy: -0.004 local terms energy: -86.810528 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -278.856578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.856578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.940750 (E_RNA) where: Base-Base interactions energy: -195.366 where: short stacking energy: -83.801 Base-Backbone interact. energy: 0.118 local terms energy: -83.692979 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -276.701774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.701774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.756631 (E_RNA) where: Base-Base interactions energy: -190.884 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.004 local terms energy: -85.869502 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -274.763608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.763608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.947371 (E_RNA) where: Base-Base interactions energy: -185.698 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.033 local terms energy: -89.216365 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -257.486152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.486152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.784993 (E_RNA) where: Base-Base interactions energy: -172.279 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.056 local terms energy: -85.450116 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -250.162125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.162125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.762344 (E_RNA) where: Base-Base interactions energy: -171.771 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.089 local terms energy: -78.902468 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.600 (S_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: 205 Temperature: 0.900000 Total energy: -303.431511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.525555 (E_RNA) where: Base-Base interactions energy: -209.849 where: short stacking energy: -88.748 Base-Backbone interact. energy: -0.502 local terms energy: -93.174327 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -297.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.197142 (E_RNA) where: Base-Base interactions energy: -204.234 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.000 local terms energy: -92.962454 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -293.394081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.458358 (E_RNA) where: Base-Base interactions energy: -204.281 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.304 local terms energy: -88.872753 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -25.221 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -287.628147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.628147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.859368 (E_RNA) where: Base-Base interactions energy: -191.422 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.284 local terms energy: -96.152494 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -28.541 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -289.048184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.048184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.245598 (E_RNA) where: Base-Base interactions energy: -203.047 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.076 local terms energy: -86.122975 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -284.611381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.611381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.691340 (E_RNA) where: Base-Base interactions energy: -199.144 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.080 local terms energy: -85.466930 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -26.560 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -281.151474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.151474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304686 (E_RNA) where: Base-Base interactions energy: -193.020 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.089 local terms energy: -88.195700 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -275.092616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.092616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.479941 (E_RNA) where: Base-Base interactions energy: -185.974 where: short stacking energy: -82.899 Base-Backbone interact. energy: -0.009 local terms energy: -89.497278 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.387 (S_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: 205 Temperature: 1.300000 Total energy: -272.176238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.176238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.912779 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -83.220 Base-Backbone interact. energy: -0.301 local terms energy: -83.678455 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.737 (S_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: 205 Temperature: 1.350000 Total energy: -230.241212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.241212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.017034 (E_RNA) where: Base-Base interactions energy: -161.916 where: short stacking energy: -60.734 Base-Backbone interact. energy: 0.678 local terms energy: -70.779477 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 1.776 (S_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: 206 Temperature: 0.900000 Total energy: -301.042620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.042620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.150676 (E_RNA) where: Base-Base interactions energy: -208.871 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.020 local terms energy: -92.259670 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -296.365876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.365876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.629266 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -88.557 Base-Backbone interact. energy: -0.214 local terms energy: -94.164776 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -29.271 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -294.356386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.356386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.717906 (E_RNA) where: Base-Base interactions energy: -207.040 where: short stacking energy: -90.268 Base-Backbone interact. energy: 0.561 local terms energy: -88.239066 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -292.303562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.303562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.581897 (E_RNA) where: Base-Base interactions energy: -204.090 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.178 local terms energy: -88.313938 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -286.074662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.074662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.154210 (E_RNA) where: Base-Base interactions energy: -193.883 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.001 local terms energy: -92.270277 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -293.225840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.225840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.489483 (E_RNA) where: Base-Base interactions energy: -204.509 where: short stacking energy: -90.151 Base-Backbone interact. energy: 3.430 local terms energy: -92.411100 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -277.363517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.363517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.645474 (E_RNA) where: Base-Base interactions energy: -192.707 where: short stacking energy: -77.378 Base-Backbone interact. energy: -0.212 local terms energy: -84.725904 where: bonds (distance) C4'-P energy: -7.769 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -274.122435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.122435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.612013 (E_RNA) where: Base-Base interactions energy: -195.714 where: short stacking energy: -82.602 Base-Backbone interact. energy: -0.075 local terms energy: -78.823094 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.490 (S_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: 206 Temperature: 1.300000 Total energy: -256.401324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.401324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.281836 (E_RNA) where: Base-Base interactions energy: -174.422 where: short stacking energy: -74.839 Base-Backbone interact. energy: -0.003 local terms energy: -82.857409 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.881 (S_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: 206 Temperature: 1.350000 Total energy: -247.309097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.309097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.794275 (E_RNA) where: Base-Base interactions energy: -176.674 where: short stacking energy: -74.863 Base-Backbone interact. energy: -0.484 local terms energy: -70.636321 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.485 (S_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: 207 Temperature: 0.900000 Total energy: -301.196450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.196450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.366760 (E_RNA) where: Base-Base interactions energy: -205.256 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.984 local terms energy: -95.126047 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -304.326268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.326268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.341884 (E_RNA) where: Base-Base interactions energy: -204.799 where: short stacking energy: -84.683 Base-Backbone interact. energy: -0.130 local terms energy: -99.412930 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -27.713 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -300.074007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.074007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.261434 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.534 local terms energy: -93.965150 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -295.170037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.170037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251740 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.004 local terms energy: -96.053684 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -283.176754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.176754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.488325 (E_RNA) where: Base-Base interactions energy: -193.010 where: short stacking energy: -82.429 Base-Backbone interact. energy: -0.709 local terms energy: -89.769350 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -278.639922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.639922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.144868 (E_RNA) where: Base-Base interactions energy: -187.652 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.106 local terms energy: -91.386040 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.505 (S_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: 207 Temperature: 1.200000 Total energy: -270.610417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.610417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.179947 (E_RNA) where: Base-Base interactions energy: -186.930 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.321 local terms energy: -83.928830 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.570 (S_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: 207 Temperature: 1.250000 Total energy: -277.997937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.997937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.824252 (E_RNA) where: Base-Base interactions energy: -187.117 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.630 local terms energy: -91.077374 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.826 (S_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: 207 Temperature: 1.300000 Total energy: -256.802956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.802956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.905357 (E_RNA) where: Base-Base interactions energy: -185.348 where: short stacking energy: -76.719 Base-Backbone interact. energy: -0.105 local terms energy: -71.451507 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -5.851 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -262.747591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.747591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.938779 (E_RNA) where: Base-Base interactions energy: -195.311 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.098 local terms energy: -67.529472 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -301.470699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.470699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.709146 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.005 local terms energy: -102.937331 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -27.140 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -305.834131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.834131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.972318 (E_RNA) where: Base-Base interactions energy: -211.925 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.325 local terms energy: -93.722680 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -25.603 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -294.284719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.284719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.304697 (E_RNA) where: Base-Base interactions energy: -203.933 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.005 local terms energy: -90.366579 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -302.331610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.331610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.576150 (E_RNA) where: Base-Base interactions energy: -205.947 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.576 local terms energy: -96.052898 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.245 (S_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: 208 Temperature: 1.100000 Total energy: -284.190520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.190520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.406279 (E_RNA) where: Base-Base interactions energy: -198.798 where: short stacking energy: -83.090 Base-Backbone interact. energy: -0.006 local terms energy: -85.601481 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -278.784999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.330391 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.016 local terms energy: -84.574505 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -287.401214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.401214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.860971 (E_RNA) where: Base-Base interactions energy: -199.512 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.026 local terms energy: -88.323883 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.460 (S_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: 208 Temperature: 1.250000 Total energy: -276.896449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.896449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.003087 (E_RNA) where: Base-Base interactions energy: -188.804 where: short stacking energy: -79.154 Base-Backbone interact. energy: 3.746 local terms energy: -91.944941 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -270.881836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.881836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.476059 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -80.205 Base-Backbone interact. energy: -0.137 local terms energy: -83.867538 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.594 (S_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: 208 Temperature: 1.350000 Total energy: -273.667375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.667375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.732601 (E_RNA) where: Base-Base interactions energy: -198.605 where: short stacking energy: -88.471 Base-Backbone interact. energy: -0.005 local terms energy: -75.122599 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -303.804815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.804815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.819884 (E_RNA) where: Base-Base interactions energy: -209.517 where: short stacking energy: -87.422 Base-Backbone interact. energy: -0.001 local terms energy: -94.302466 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -26.357 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: 209 Temperature: 0.950000 Total energy: -301.292364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.418930 (E_RNA) where: Base-Base interactions energy: -205.505 where: short stacking energy: -87.647 Base-Backbone interact. energy: -0.007 local terms energy: -95.906640 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -25.707 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -291.182460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.182460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.376205 (E_RNA) where: Base-Base interactions energy: -197.917 where: short stacking energy: -87.317 Base-Backbone interact. energy: -0.607 local terms energy: -92.852988 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -285.959521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.959521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.361148 (E_RNA) where: Base-Base interactions energy: -197.381 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.292 local terms energy: -88.688200 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.402 (S_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: 209 Temperature: 1.100000 Total energy: -281.987020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.987020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.081718 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -80.730 Base-Backbone interact. energy: -0.007 local terms energy: -88.556105 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -23.367 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -286.459286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.459286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.729677 (E_RNA) where: Base-Base interactions energy: -197.780 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.008 local terms energy: -88.941919 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.270 (S_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: 209 Temperature: 1.200000 Total energy: -275.225106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.225106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.083285 (E_RNA) where: Base-Base interactions energy: -182.877 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.967 local terms energy: -95.239212 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 3.858 (S_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: 209 Temperature: 1.250000 Total energy: -280.330507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.330507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.560431 (E_RNA) where: Base-Base interactions energy: -192.100 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.360 local terms energy: -88.100644 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -265.519991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.519991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.125928 (E_RNA) where: Base-Base interactions energy: -184.812 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.003 local terms energy: -81.311007 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.606 (S_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: 209 Temperature: 1.350000 Total energy: -270.217294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.217294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.445491 (E_RNA) where: Base-Base interactions energy: -182.929 where: short stacking energy: -79.012 Base-Backbone interact. energy: -0.140 local terms energy: -87.376823 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -301.891409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.891409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.955821 (E_RNA) where: Base-Base interactions energy: -214.423 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.003 local terms energy: -87.529406 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -25.943 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -305.879904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.879904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.142727 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.524 local terms energy: -97.121867 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -28.299 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -287.035449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.035449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.113999 (E_RNA) where: Base-Base interactions energy: -205.053 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.130 local terms energy: -81.931211 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -285.415967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.511002 (E_RNA) where: Base-Base interactions energy: -204.271 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.003 local terms energy: -81.236095 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -288.112756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.457125 (E_RNA) where: Base-Base interactions energy: -197.873 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.251 local terms energy: -90.333640 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.344 (S_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: 210 Temperature: 1.150000 Total energy: -283.307037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.307037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.432512 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -84.823 Base-Backbone interact. energy: 1.665 local terms energy: -90.010935 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -278.105731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.105731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.169243 (E_RNA) where: Base-Base interactions energy: -192.331 where: short stacking energy: -77.494 Base-Backbone interact. energy: 0.145 local terms energy: -85.983402 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -275.988085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.988085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.288619 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.530 local terms energy: -87.564305 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -271.804913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.002108 (E_RNA) where: Base-Base interactions energy: -181.996 where: short stacking energy: -73.970 Base-Backbone interact. energy: -0.011 local terms energy: -89.995256 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -256.057013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.057013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.547634 (E_RNA) where: Base-Base interactions energy: -177.870 where: short stacking energy: -79.403 Base-Backbone interact. energy: -0.594 local terms energy: -78.083611 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.491 (S_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: 211 Temperature: 0.900000 Total energy: -294.092770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.106090 (E_RNA) where: Base-Base interactions energy: -207.512 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.002 local terms energy: -86.592113 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -25.481 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -303.684842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.684842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.726232 (E_RNA) where: Base-Base interactions energy: -209.902 where: short stacking energy: -84.897 Base-Backbone interact. energy: 0.387 local terms energy: -94.210844 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -23.301 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -293.980172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.980172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.241450 (E_RNA) where: Base-Base interactions energy: -205.636 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.079 local terms energy: -88.526508 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -294.085242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.085242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.179275 (E_RNA) where: Base-Base interactions energy: -200.428 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.000 local terms energy: -93.750614 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -25.528 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: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -284.123978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.123978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.473382 (E_RNA) where: Base-Base interactions energy: -198.912 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.001 local terms energy: -85.560250 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -24.864 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: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -279.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339880 (E_RNA) where: Base-Base interactions energy: -193.179 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.647 local terms energy: -86.513060 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.519 (S_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: 211 Temperature: 1.200000 Total energy: -275.941649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.941649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.251675 (E_RNA) where: Base-Base interactions energy: -189.301 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.167 local terms energy: -86.783904 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -273.036655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.036655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.177636 (E_RNA) where: Base-Base interactions energy: -187.075 where: short stacking energy: -78.235 Base-Backbone interact. energy: -0.262 local terms energy: -85.841403 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -273.339622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.339622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.771158 (E_RNA) where: Base-Base interactions energy: -192.047 where: short stacking energy: -81.507 Base-Backbone interact. energy: -0.074 local terms energy: -81.649346 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.432 (S_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: 211 Temperature: 1.350000 Total energy: -234.782261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.782261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.090324 (E_RNA) where: Base-Base interactions energy: -166.549 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.049 local terms energy: -68.493020 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -20.993 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: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -303.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.005632 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -88.069 Base-Backbone interact. energy: -0.394 local terms energy: -99.559038 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -297.837221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.837221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.837221 (E_RNA) where: Base-Base interactions energy: -201.582 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.601 local terms energy: -95.654157 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -291.635917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.635917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.914263 (E_RNA) where: Base-Base interactions energy: -201.413 where: short stacking energy: -87.774 Base-Backbone interact. energy: -0.320 local terms energy: -90.180760 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -289.361897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.361897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.679476 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -84.008 Base-Backbone interact. energy: -0.001 local terms energy: -88.909268 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -279.903799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.903799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.198365 (E_RNA) where: Base-Base interactions energy: -197.484 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.406 local terms energy: -82.308426 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.295 (S_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: 212 Temperature: 1.150000 Total energy: -281.566740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.566740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.731766 (E_RNA) where: Base-Base interactions energy: -189.688 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.067 local terms energy: -91.977064 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -26.186 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -275.459312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.459312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.596098 (E_RNA) where: Base-Base interactions energy: -198.328 where: short stacking energy: -82.023 Base-Backbone interact. energy: -0.086 local terms energy: -77.182400 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -26.590 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -282.528114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.528114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.672197 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.184 local terms energy: -86.836937 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -254.675538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.675538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.214117 (E_RNA) where: Base-Base interactions energy: -183.085 where: short stacking energy: -77.081 Base-Backbone interact. energy: -0.001 local terms energy: -72.128275 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -8.705 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.539 (S_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: 212 Temperature: 1.350000 Total energy: -265.586355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.586355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.045807 (E_RNA) where: Base-Base interactions energy: -182.458 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.111 local terms energy: -83.476766 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.459 (S_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: 213 Temperature: 0.900000 Total energy: -305.913516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.985757 (E_RNA) where: Base-Base interactions energy: -209.859 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.000 local terms energy: -96.126997 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -27.843 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -300.574836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.574836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.905405 (E_RNA) where: Base-Base interactions energy: -201.626 where: short stacking energy: -87.293 Base-Backbone interact. energy: -0.005 local terms energy: -99.274909 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.331 (S_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: 213 Temperature: 1.000000 Total energy: -298.022325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.022325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.293198 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.141 local terms energy: -96.206339 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -297.507092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.507092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.537387 (E_RNA) where: Base-Base interactions energy: -201.931 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.090 local terms energy: -95.516083 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -26.762 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -292.520402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.520402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.575204 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.224 local terms energy: -94.847190 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -281.774061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.774061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.287095 (E_RNA) where: Base-Base interactions energy: -194.290 where: short stacking energy: -81.929 Base-Backbone interact. energy: 1.027 local terms energy: -89.024360 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.513 (S_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: 213 Temperature: 1.200000 Total energy: -283.741507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.741507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.774785 (E_RNA) where: Base-Base interactions energy: -193.172 where: short stacking energy: -81.149 Base-Backbone interact. energy: 0.100 local terms energy: -90.702910 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -268.292386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.292386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.478272 (E_RNA) where: Base-Base interactions energy: -188.105 where: short stacking energy: -79.533 Base-Backbone interact. energy: -0.041 local terms energy: -80.332113 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -269.414248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.414248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.523636 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.514 local terms energy: -88.326235 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -268.884337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.009587 (E_RNA) where: Base-Base interactions energy: -192.975 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.606 local terms energy: -75.428762 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -302.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.992154 (E_RNA) where: Base-Base interactions energy: -205.882 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.064 local terms energy: -97.046304 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.408 (S_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: 214 Temperature: 0.950000 Total energy: -296.821798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.821798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.873629 (E_RNA) where: Base-Base interactions energy: -209.358 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.007 local terms energy: -87.508222 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -25.568 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: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -301.919970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.959756 (E_RNA) where: Base-Base interactions energy: -206.623 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.072 local terms energy: -95.264857 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -293.786071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.786071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.920214 (E_RNA) where: Base-Base interactions energy: -202.675 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.098 local terms energy: -91.146932 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -24.887 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -279.310444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.522256 (E_RNA) where: Base-Base interactions energy: -195.584 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.529 local terms energy: -83.409575 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -280.681479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.681479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966775 (E_RNA) where: Base-Base interactions energy: -194.819 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.383 local terms energy: -85.764694 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -284.154681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.154681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.478865 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.072 local terms energy: -91.594292 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -277.378870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.378870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.050928 (E_RNA) where: Base-Base interactions energy: -187.937 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.284 local terms energy: -89.829557 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.672 (S_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: 214 Temperature: 1.300000 Total energy: -270.574922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.876413 (E_RNA) where: Base-Base interactions energy: -188.019 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.004 local terms energy: -82.853761 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -266.641241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.641241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.041690 (E_RNA) where: Base-Base interactions energy: -181.208 where: short stacking energy: -77.815 Base-Backbone interact. energy: 0.459 local terms energy: -86.292714 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.400 (S_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: 215 Temperature: 0.900000 Total energy: -298.416417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.416417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.458308 (E_RNA) where: Base-Base interactions energy: -208.702 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.448 local terms energy: -89.308033 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -298.787896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.787896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830732 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.002 local terms energy: -95.291559 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -294.122067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.122067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.536656 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.006 local terms energy: -94.247414 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.415 (S_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: 215 Temperature: 1.050000 Total energy: -290.721931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.801841 (E_RNA) where: Base-Base interactions energy: -200.883 where: short stacking energy: -85.712 Base-Backbone interact. energy: -0.000 local terms energy: -89.918160 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -285.628229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.628229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.747712 (E_RNA) where: Base-Base interactions energy: -199.791 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.217 local terms energy: -85.739813 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -25.960 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -282.097166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.097166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242118 (E_RNA) where: Base-Base interactions energy: -187.556 where: short stacking energy: -79.175 Base-Backbone interact. energy: -0.198 local terms energy: -94.487858 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -281.628880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.882480 (E_RNA) where: Base-Base interactions energy: -197.414 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.577 local terms energy: -83.891880 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -276.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.100086 (E_RNA) where: Base-Base interactions energy: -188.369 where: short stacking energy: -78.656 Base-Backbone interact. energy: -0.100 local terms energy: -88.630685 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -268.931630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.931630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.143877 (E_RNA) where: Base-Base interactions energy: -191.039 where: short stacking energy: -78.127 Base-Backbone interact. energy: 1.491 local terms energy: -79.596354 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -9.212 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -273.194211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.194211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.591307 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.242 local terms energy: -85.492148 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.397 (S_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: 216 Temperature: 0.900000 Total energy: -300.110469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.110469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.241077 (E_RNA) where: Base-Base interactions energy: -207.555 where: short stacking energy: -94.698 Base-Backbone interact. energy: -0.082 local terms energy: -92.604580 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -29.110 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -302.639670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.639670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.646497 (E_RNA) where: Base-Base interactions energy: -202.726 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.046 local terms energy: -99.873653 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -29.016 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: 216 Temperature: 1.000000 Total energy: -293.717253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.717253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.001472 (E_RNA) where: Base-Base interactions energy: -197.475 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.001 local terms energy: -96.525991 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -288.626088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.626088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.723234 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.130 local terms energy: -86.274291 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -22.406 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -283.973569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.973569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.088955 (E_RNA) where: Base-Base interactions energy: -200.068 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.001 local terms energy: -84.020271 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -281.795209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.795209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.078780 (E_RNA) where: Base-Base interactions energy: -189.960 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.007 local terms energy: -92.112259 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -277.047529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.047529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.159624 (E_RNA) where: Base-Base interactions energy: -195.812 where: short stacking energy: -76.992 Base-Backbone interact. energy: 0.032 local terms energy: -81.380066 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -24.726 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -275.465723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.465723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.489579 (E_RNA) where: Base-Base interactions energy: -190.767 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.702 local terms energy: -84.020709 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -270.373420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.373420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.785835 (E_RNA) where: Base-Base interactions energy: -180.826 where: short stacking energy: -80.247 Base-Backbone interact. energy: 0.346 local terms energy: -90.305931 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.412 (S_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: 216 Temperature: 1.350000 Total energy: -263.871265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.871265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.326821 (E_RNA) where: Base-Base interactions energy: -180.767 where: short stacking energy: -79.898 Base-Backbone interact. energy: -0.065 local terms energy: -83.494962 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.456 (S_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: 217 Temperature: 0.900000 Total energy: -300.671148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.671148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.708189 (E_RNA) where: Base-Base interactions energy: -203.846 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.004 local terms energy: -96.857903 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -26.417 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: 217 Temperature: 0.950000 Total energy: -296.593150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.593150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.885259 (E_RNA) where: Base-Base interactions energy: -203.335 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.101 local terms energy: -93.449467 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -298.951780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.951780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186191 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.479 local terms energy: -95.007561 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -288.690197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.690197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.090766 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -88.919 Base-Backbone interact. energy: 0.834 local terms energy: -92.587642 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.401 (S_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: 217 Temperature: 1.100000 Total energy: -280.737534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.737534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811880 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.014 local terms energy: -82.056133 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -280.999196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.999196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.308391 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -80.858 Base-Backbone interact. energy: -0.141 local terms energy: -83.901461 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.309 (S_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: 217 Temperature: 1.200000 Total energy: -281.203769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.203769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.362785 (E_RNA) where: Base-Base interactions energy: -199.028 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.249 local terms energy: -82.085671 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -24.750 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -276.213983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.213983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.299598 (E_RNA) where: Base-Base interactions energy: -195.854 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.051 local terms energy: -80.394879 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -276.556380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.556380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.620448 (E_RNA) where: Base-Base interactions energy: -188.759 where: short stacking energy: -81.414 Base-Backbone interact. energy: -0.007 local terms energy: -87.854703 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -25.197 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: 217 Temperature: 1.350000 Total energy: -274.639914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.639914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.986667 (E_RNA) where: Base-Base interactions energy: -183.105 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.098 local terms energy: -91.783692 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.347 (S_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: 218 Temperature: 0.900000 Total energy: -300.213986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.213986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.251336 (E_RNA) where: Base-Base interactions energy: -206.255 where: short stacking energy: -90.025 Base-Backbone interact. energy: -0.019 local terms energy: -93.978041 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -28.424 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -296.053018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.053018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201732 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -85.668 Base-Backbone interact. energy: -0.730 local terms energy: -94.943329 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -292.080013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.080013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.439009 (E_RNA) where: Base-Base interactions energy: -193.648 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.244 local terms energy: -98.546561 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -25.765 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -300.501712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.501712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.615576 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -87.919 Base-Backbone interact. energy: -0.001 local terms energy: -97.067775 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -281.442599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.442599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.609516 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.006 local terms energy: -79.408051 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -276.350673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.350673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.375552 (E_RNA) where: Base-Base interactions energy: -182.131 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.009 local terms energy: -94.235822 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -24.473 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: 218 Temperature: 1.200000 Total energy: -273.763682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.763682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.006037 (E_RNA) where: Base-Base interactions energy: -182.505 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.001 local terms energy: -91.500219 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -268.413567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.413567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.715539 (E_RNA) where: Base-Base interactions energy: -182.574 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.004 local terms energy: -86.137525 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.302 (S_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: 218 Temperature: 1.300000 Total energy: -267.377457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.377457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.803247 (E_RNA) where: Base-Base interactions energy: -181.667 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.003 local terms energy: -86.132533 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.426 (S_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: 218 Temperature: 1.350000 Total energy: -264.630034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.630034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.881162 (E_RNA) where: Base-Base interactions energy: -186.683 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.370 local terms energy: -77.828337 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -299.516068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.516068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.792511 (E_RNA) where: Base-Base interactions energy: -207.891 where: short stacking energy: -90.648 Base-Backbone interact. energy: 0.789 local terms energy: -92.690756 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -25.325 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: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -295.783983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.783983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.868280 (E_RNA) where: Base-Base interactions energy: -198.687 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.184 local terms energy: -96.997279 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -306.528917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.528917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.781472 (E_RNA) where: Base-Base interactions energy: -205.323 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.122 local terms energy: -101.337005 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -291.850722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.850722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.915695 (E_RNA) where: Base-Base interactions energy: -199.841 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.002 local terms energy: -92.072535 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -279.339628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.339628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.475683 (E_RNA) where: Base-Base interactions energy: -195.225 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.151 local terms energy: -84.099596 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -25.028 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -274.602697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.602697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813179 (E_RNA) where: Base-Base interactions energy: -188.571 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.001 local terms energy: -86.240954 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.210 (S_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: 219 Temperature: 1.200000 Total energy: -288.715126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.715126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.092551 (E_RNA) where: Base-Base interactions energy: -194.845 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.977 local terms energy: -93.269996 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.377 (S_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: 219 Temperature: 1.250000 Total energy: -274.699973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.699973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.935706 (E_RNA) where: Base-Base interactions energy: -182.803 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.001 local terms energy: -92.131502 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -266.588418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.854764 (E_RNA) where: Base-Base interactions energy: -184.948 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.042 local terms energy: -81.865565 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -265.403516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.403516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.684876 (E_RNA) where: Base-Base interactions energy: -181.224 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.383 local terms energy: -84.078150 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -25.745 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: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -308.767484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.767484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767484 (E_RNA) where: Base-Base interactions energy: -210.320 where: short stacking energy: -89.913 Base-Backbone interact. energy: -0.222 local terms energy: -98.225189 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -300.589975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.616518 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.101 local terms energy: -94.465313 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -28.565 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -296.919797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.919797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.982008 (E_RNA) where: Base-Base interactions energy: -205.974 where: short stacking energy: -90.572 Base-Backbone interact. energy: 0.708 local terms energy: -91.716476 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -292.142445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.142445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.152992 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.671 local terms energy: -93.369803 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -284.353164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.353164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.353164 (E_RNA) where: Base-Base interactions energy: -194.578 where: short stacking energy: -84.691 Base-Backbone interact. energy: -0.686 local terms energy: -89.089138 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -280.189631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.189631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.328458 (E_RNA) where: Base-Base interactions energy: -194.262 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.016 local terms energy: -86.051150 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -23.115 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -277.759216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.759216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.124761 (E_RNA) where: Base-Base interactions energy: -192.732 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.042 local terms energy: -85.351113 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.366 (S_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: 220 Temperature: 1.250000 Total energy: -273.787135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.787135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.889678 (E_RNA) where: Base-Base interactions energy: -188.748 where: short stacking energy: -83.457 Base-Backbone interact. energy: -0.003 local terms energy: -85.139258 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -24.305 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -266.685666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.685666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961645 (E_RNA) where: Base-Base interactions energy: -181.947 where: short stacking energy: -69.192 Base-Backbone interact. energy: -0.093 local terms energy: -84.921208 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -23.069 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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -261.423832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.423832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.565084 (E_RNA) where: Base-Base interactions energy: -181.803 where: short stacking energy: -77.418 Base-Backbone interact. energy: -0.301 local terms energy: -79.460563 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -23.394 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -301.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.335421 (E_RNA) where: Base-Base interactions energy: -207.430 where: short stacking energy: -88.717 Base-Backbone interact. energy: -0.101 local terms energy: -93.804212 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -297.197974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.197974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.700498 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.010 local terms energy: -97.379368 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.503 (S_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: 221 Temperature: 1.000000 Total energy: -303.643427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.643427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.061377 (E_RNA) where: Base-Base interactions energy: -209.716 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.001 local terms energy: -94.343934 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.418 (S_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: 221 Temperature: 1.050000 Total energy: -301.549422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.549422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.784004 (E_RNA) where: Base-Base interactions energy: -202.042 where: short stacking energy: -85.702 Base-Backbone interact. energy: -0.000 local terms energy: -99.741509 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -283.738929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.738929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.871983 (E_RNA) where: Base-Base interactions energy: -199.054 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.268 local terms energy: -84.549654 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -282.447829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.447829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.496457 (E_RNA) where: Base-Base interactions energy: -197.745 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.036 local terms energy: -84.715431 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -278.199789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.199789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.272591 (E_RNA) where: Base-Base interactions energy: -192.159 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.580 local terms energy: -85.533876 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -24.417 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: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -279.665609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.665609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.963435 (E_RNA) where: Base-Base interactions energy: -190.036 where: short stacking energy: -77.147 Base-Backbone interact. energy: -0.885 local terms energy: -89.042774 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.298 (S_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: 221 Temperature: 1.300000 Total energy: -272.231684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.231684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.375980 (E_RNA) where: Base-Base interactions energy: -197.250 where: short stacking energy: -84.453 Base-Backbone interact. energy: -0.411 local terms energy: -74.714497 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -264.066075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.066075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190941 (E_RNA) where: Base-Base interactions energy: -185.594 where: short stacking energy: -82.120 Base-Backbone interact. energy: -0.079 local terms energy: -78.518566 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -301.279845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.335303 (E_RNA) where: Base-Base interactions energy: -206.263 where: short stacking energy: -88.940 Base-Backbone interact. energy: -0.001 local terms energy: -95.070774 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -24.977 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -295.932117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.185391 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.123 local terms energy: -93.940798 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -299.858721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.858721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.917581 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.128 local terms energy: -95.793551 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -287.373809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.373809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.436398 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.045 local terms energy: -84.520883 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -24.902 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -280.795326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.795326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.346781 (E_RNA) where: Base-Base interactions energy: -187.598 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.104 local terms energy: -93.645140 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.551 (S_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: 222 Temperature: 1.150000 Total energy: -281.614521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.614521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.714586 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.091 local terms energy: -91.660998 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -25.996 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -283.480850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.480850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.573416 (E_RNA) where: Base-Base interactions energy: -198.533 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.003 local terms energy: -85.037311 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -25.170 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: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -271.919874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.919874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.270287 (E_RNA) where: Base-Base interactions energy: -191.071 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.004 local terms energy: -81.195687 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.350 (S_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: 222 Temperature: 1.300000 Total energy: -267.699268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.699268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.962375 (E_RNA) where: Base-Base interactions energy: -187.991 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.011 local terms energy: -79.960419 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -9.366 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -267.050134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.050134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.322457 (E_RNA) where: Base-Base interactions energy: -185.558 where: short stacking energy: -76.381 Base-Backbone interact. energy: -0.008 local terms energy: -81.756437 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -303.232427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.232427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.238522 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -88.985 Base-Backbone interact. energy: -0.001 local terms energy: -92.951786 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -296.828751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.828751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.046050 (E_RNA) where: Base-Base interactions energy: -208.170 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.041 local terms energy: -88.834774 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -27.855 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -294.382191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.382191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.407191 (E_RNA) where: Base-Base interactions energy: -204.621 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.119 local terms energy: -89.667252 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -25.949 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -296.863172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.863172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.123949 (E_RNA) where: Base-Base interactions energy: -205.181 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.248 local terms energy: -91.694640 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -282.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.423817 (E_RNA) where: Base-Base interactions energy: -194.115 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.000 local terms energy: -88.308122 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -279.902552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.902552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.964793 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -84.452 Base-Backbone interact. energy: -0.002 local terms energy: -80.032321 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -274.270794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.270794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.446553 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -80.447 Base-Backbone interact. energy: -0.006 local terms energy: -86.442688 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -279.671947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.671947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.784979 (E_RNA) where: Base-Base interactions energy: -192.522 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.001 local terms energy: -87.262199 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -24.281 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -260.906502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.906502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.444219 (E_RNA) where: Base-Base interactions energy: -179.259 where: short stacking energy: -75.097 Base-Backbone interact. energy: -0.067 local terms energy: -82.118388 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.538 (S_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: 223 Temperature: 1.350000 Total energy: -265.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.745897 (E_RNA) where: Base-Base interactions energy: -185.110 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.042 local terms energy: -80.593403 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.319 (S_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: 224 Temperature: 0.900000 Total energy: -303.240045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.323638 (E_RNA) where: Base-Base interactions energy: -205.656 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.002 local terms energy: -97.664907 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -291.914921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.914921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.944802 (E_RNA) where: Base-Base interactions energy: -197.710 where: short stacking energy: -83.365 Base-Backbone interact. energy: -1.055 local terms energy: -93.180230 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -26.310 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: 224 Temperature: 1.000000 Total energy: -296.299108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.299108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.474000 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -89.708 Base-Backbone interact. energy: -0.101 local terms energy: -92.390171 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -291.070936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.070936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.108576 (E_RNA) where: Base-Base interactions energy: -209.488 where: short stacking energy: -93.743 Base-Backbone interact. energy: 0.155 local terms energy: -81.775933 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -290.067865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.067865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.115862 (E_RNA) where: Base-Base interactions energy: -199.078 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.241 local terms energy: -90.797546 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -273.491371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.491371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.869100 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.034 local terms energy: -87.361824 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.378 (S_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: 224 Temperature: 1.200000 Total energy: -278.408505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.408505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.613005 (E_RNA) where: Base-Base interactions energy: -197.643 where: short stacking energy: -83.645 Base-Backbone interact. energy: -0.004 local terms energy: -80.966799 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -279.164362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.164362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.662273 (E_RNA) where: Base-Base interactions energy: -190.746 where: short stacking energy: -79.146 Base-Backbone interact. energy: -0.308 local terms energy: -88.608866 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.498 (S_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: 224 Temperature: 1.300000 Total energy: -259.630770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.630770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.820601 (E_RNA) where: Base-Base interactions energy: -177.909 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.074 local terms energy: -81.837232 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -21.933 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -271.198459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.198459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.381448 (E_RNA) where: Base-Base interactions energy: -190.368 where: short stacking energy: -78.736 Base-Backbone interact. energy: -0.004 local terms energy: -81.009224 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -303.277964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.354572 (E_RNA) where: Base-Base interactions energy: -211.826 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.479 local terms energy: -91.049523 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -298.573382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.641750 (E_RNA) where: Base-Base interactions energy: -206.190 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.396 local terms energy: -92.056551 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -28.226 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -295.622455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.622455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.667132 (E_RNA) where: Base-Base interactions energy: -204.250 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.056 local terms energy: -91.360869 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -289.277641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.277641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.292632 (E_RNA) where: Base-Base interactions energy: -203.754 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.169 local terms energy: -85.370131 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -24.485 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -280.573816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.573816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.685979 (E_RNA) where: Base-Base interactions energy: -196.061 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.660 local terms energy: -83.964459 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -28.375 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: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -277.693909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.693909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.832238 (E_RNA) where: Base-Base interactions energy: -197.169 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.002 local terms energy: -80.661653 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -23.733 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -277.991644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.991644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.262734 (E_RNA) where: Base-Base interactions energy: -196.133 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.457 local terms energy: -81.673091 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -277.775321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.775321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.540373 (E_RNA) where: Base-Base interactions energy: -186.149 where: short stacking energy: -80.110 Base-Backbone interact. energy: -0.198 local terms energy: -92.193995 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.765 (S_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: 225 Temperature: 1.300000 Total energy: -268.962304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.962304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.224635 (E_RNA) where: Base-Base interactions energy: -190.392 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.327 local terms energy: -78.505212 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -271.038211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.038211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.252131 (E_RNA) where: Base-Base interactions energy: -193.134 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.042 local terms energy: -78.076236 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -299.968392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.074963 (E_RNA) where: Base-Base interactions energy: -208.997 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.469 local terms energy: -90.608435 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -292.204382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.204382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.417868 (E_RNA) where: Base-Base interactions energy: -204.181 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.660 local terms energy: -87.577230 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -27.530 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: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -295.573286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.573286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.741765 (E_RNA) where: Base-Base interactions energy: -209.210 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.000 local terms energy: -86.531828 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -24.965 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -290.724315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.724315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.787800 (E_RNA) where: Base-Base interactions energy: -197.622 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.056 local terms energy: -93.109446 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -281.762425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.762425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.838324 (E_RNA) where: Base-Base interactions energy: -190.569 where: short stacking energy: -78.523 Base-Backbone interact. energy: -0.145 local terms energy: -91.124696 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -22.032 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -285.601181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.601181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.790999 (E_RNA) where: Base-Base interactions energy: -198.842 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.002 local terms energy: -86.946924 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -27.483 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -274.562045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.562045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.776003 (E_RNA) where: Base-Base interactions energy: -185.254 where: short stacking energy: -76.207 Base-Backbone interact. energy: 0.726 local terms energy: -90.248035 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -282.713315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.713315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.860767 (E_RNA) where: Base-Base interactions energy: -196.939 where: short stacking energy: -83.000 Base-Backbone interact. energy: 1.691 local terms energy: -87.612039 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -275.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.085753 (E_RNA) where: Base-Base interactions energy: -194.106 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.589 local terms energy: -81.390545 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -262.743526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.743526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.747588 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -71.170 Base-Backbone interact. energy: 0.169 local terms energy: -81.451987 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -10.633 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -23.756 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: 227 Temperature: 0.900000 Total energy: -302.218305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.218305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.495243 (E_RNA) where: Base-Base interactions energy: -206.849 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.122 local terms energy: -95.523904 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.277 (S_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: 227 Temperature: 0.950000 Total energy: -299.023696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.023696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.752671 (E_RNA) where: Base-Base interactions energy: -201.026 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.469 local terms energy: -98.258281 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.729 (S_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: 227 Temperature: 1.000000 Total energy: -291.565727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.565727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.650001 (E_RNA) where: Base-Base interactions energy: -200.593 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.099 local terms energy: -90.957601 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -287.170185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.170185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.418000 (E_RNA) where: Base-Base interactions energy: -199.333 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.418 local terms energy: -87.666730 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -290.709082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.709082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.005988 (E_RNA) where: Base-Base interactions energy: -196.813 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.093 local terms energy: -94.100324 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -284.524287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.524287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.659738 (E_RNA) where: Base-Base interactions energy: -198.695 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.002 local terms energy: -85.962534 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -25.400 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -270.086338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.086338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.189773 (E_RNA) where: Base-Base interactions energy: -189.823 where: short stacking energy: -77.709 Base-Backbone interact. energy: 0.082 local terms energy: -80.448690 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -20.677 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -275.848931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.848931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.186442 (E_RNA) where: Base-Base interactions energy: -190.863 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.085 local terms energy: -85.238565 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.338 (S_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: 227 Temperature: 1.300000 Total energy: -270.762722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.762722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.863434 (E_RNA) where: Base-Base interactions energy: -188.189 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.511 local terms energy: -82.162733 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -221.259751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.259751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.115171 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.009 local terms energy: -63.195568 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.855 (S_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: 228 Temperature: 0.900000 Total energy: -304.688536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.688536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.878204 (E_RNA) where: Base-Base interactions energy: -213.494 where: short stacking energy: -92.811 Base-Backbone interact. energy: -0.471 local terms energy: -90.913114 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -297.761102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.761102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.256294 (E_RNA) where: Base-Base interactions energy: -204.650 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.068 local terms energy: -93.538561 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.495 (S_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: 228 Temperature: 1.000000 Total energy: -296.494017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.494017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.509511 (E_RNA) where: Base-Base interactions energy: -202.677 where: short stacking energy: -84.401 Base-Backbone interact. energy: -0.627 local terms energy: -93.205290 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -289.406665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.406665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.554507 (E_RNA) where: Base-Base interactions energy: -200.734 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.000 local terms energy: -88.819653 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -25.545 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -290.621162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.621162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.708385 (E_RNA) where: Base-Base interactions energy: -198.484 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.044 local terms energy: -92.180398 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -283.113486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.113486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.248839 (E_RNA) where: Base-Base interactions energy: -200.362 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.005 local terms energy: -82.881756 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -26.595 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -273.475217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.475217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.519970 (E_RNA) where: Base-Base interactions energy: -199.981 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.004 local terms energy: -73.535209 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -22.473 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -282.669623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.669623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.759465 (E_RNA) where: Base-Base interactions energy: -198.145 where: short stacking energy: -87.924 Base-Backbone interact. energy: -0.001 local terms energy: -84.613572 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -276.477642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.477642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.659858 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -84.586 Base-Backbone interact. energy: -0.014 local terms energy: -82.646310 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -247.916833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.916833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.615964 (E_RNA) where: Base-Base interactions energy: -166.032 where: short stacking energy: -65.727 Base-Backbone interact. energy: -0.016 local terms energy: -82.568215 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.699 (S_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: 229 Temperature: 0.900000 Total energy: -297.654525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.654525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.746155 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.171 local terms energy: -92.430470 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -299.675883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.845505 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.001 local terms energy: -96.388426 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -298.598360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.598360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.649013 (E_RNA) where: Base-Base interactions energy: -203.544 where: short stacking energy: -90.817 Base-Backbone interact. energy: -0.051 local terms energy: -95.054548 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -290.797156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.797156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.050703 (E_RNA) where: Base-Base interactions energy: -197.220 where: short stacking energy: -87.087 Base-Backbone interact. energy: 0.870 local terms energy: -94.700884 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -285.803557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.803557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.941366 (E_RNA) where: Base-Base interactions energy: -200.142 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.035 local terms energy: -85.763718 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -25.557 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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -286.376781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.376781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.495116 (E_RNA) where: Base-Base interactions energy: -192.791 where: short stacking energy: -78.441 Base-Backbone interact. energy: 0.634 local terms energy: -94.337902 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -26.317 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: 229 Temperature: 1.200000 Total energy: -284.748476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.748476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.337819 (E_RNA) where: Base-Base interactions energy: -195.345 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.000 local terms energy: -89.992314 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.589 (S_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: 229 Temperature: 1.250000 Total energy: -272.468542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.468542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.488264 (E_RNA) where: Base-Base interactions energy: -186.252 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.066 local terms energy: -86.170668 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -274.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.606176 (E_RNA) where: Base-Base interactions energy: -192.933 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.181 local terms energy: -81.492262 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.210 (S_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: 229 Temperature: 1.350000 Total energy: -260.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.046388 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -85.458 Base-Backbone interact. energy: -0.048 local terms energy: -74.006579 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -9.633 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -300.273295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.273295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.309630 (E_RNA) where: Base-Base interactions energy: -203.941 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.581 local terms energy: -95.787464 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -296.243859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.243859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.606875 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -85.285 Base-Backbone interact. energy: -0.020 local terms energy: -97.668256 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.363 (S_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: 230 Temperature: 1.000000 Total energy: -296.962563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.962563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.250638 (E_RNA) where: Base-Base interactions energy: -199.301 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.002 local terms energy: -97.947741 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -285.084439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.084439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.208661 (E_RNA) where: Base-Base interactions energy: -197.387 where: short stacking energy: -84.830 Base-Backbone interact. energy: 0.542 local terms energy: -88.363008 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -290.608696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.608696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.700853 (E_RNA) where: Base-Base interactions energy: -198.464 where: short stacking energy: -86.502 Base-Backbone interact. energy: -0.000 local terms energy: -92.236758 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -277.700870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.700870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.187201 (E_RNA) where: Base-Base interactions energy: -184.032 where: short stacking energy: -87.773 Base-Backbone interact. energy: -0.054 local terms energy: -94.101304 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.486 (S_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: 230 Temperature: 1.200000 Total energy: -275.506611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.506611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.576599 (E_RNA) where: Base-Base interactions energy: -185.171 where: short stacking energy: -78.164 Base-Backbone interact. energy: -0.326 local terms energy: -90.079789 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -285.027442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.515725 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.003 local terms energy: -89.335494 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.488 (S_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: 230 Temperature: 1.300000 Total energy: -270.631687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.631687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.186485 (E_RNA) where: Base-Base interactions energy: -188.342 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.023 local terms energy: -82.821701 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.555 (S_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: 230 Temperature: 1.350000 Total energy: -239.724058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.724058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.730015 (E_RNA) where: Base-Base interactions energy: -168.143 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.708 local terms energy: -71.878765 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 1.006 (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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -301.378242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.378242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.394440 (E_RNA) where: Base-Base interactions energy: -205.510 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.098 local terms energy: -95.786609 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -300.784363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.784363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.788793 (E_RNA) where: Base-Base interactions energy: -212.836 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.280 local terms energy: -87.672574 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -27.902 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -295.571739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.571739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.829511 (E_RNA) where: Base-Base interactions energy: -198.491 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.002 local terms energy: -97.336765 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -288.626541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.626541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.839912 (E_RNA) where: Base-Base interactions energy: -199.026 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.001 local terms energy: -89.812596 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -25.302 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -293.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.530236 (E_RNA) where: Base-Base interactions energy: -206.040 where: short stacking energy: -88.485 Base-Backbone interact. energy: 0.215 local terms energy: -87.705393 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -289.192788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.192788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.230455 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.002 local terms energy: -88.100437 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.719 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -281.113005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.113005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.594391 (E_RNA) where: Base-Base interactions energy: -196.005 where: short stacking energy: -79.035 Base-Backbone interact. energy: -0.105 local terms energy: -85.484218 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.481 (S_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: 231 Temperature: 1.250000 Total energy: -275.847071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.847071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.992724 (E_RNA) where: Base-Base interactions energy: -191.803 where: short stacking energy: -77.857 Base-Backbone interact. energy: -0.007 local terms energy: -84.182273 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -264.908415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.908415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.973089 (E_RNA) where: Base-Base interactions energy: -192.103 where: short stacking energy: -85.225 Base-Backbone interact. energy: -0.099 local terms energy: -72.770915 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -216.782310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.782310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.164645 (E_RNA) where: Base-Base interactions energy: -145.313 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.115 local terms energy: -73.736492 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 2.382 (S_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: 232 Temperature: 0.900000 Total energy: -301.192557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.291020 (E_RNA) where: Base-Base interactions energy: -208.289 where: short stacking energy: -89.824 Base-Backbone interact. energy: -0.003 local terms energy: -92.998109 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -296.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.985360 (E_RNA) where: Base-Base interactions energy: -201.171 where: short stacking energy: -90.608 Base-Backbone interact. energy: -0.019 local terms energy: -95.795410 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -28.016 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -294.071750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.071750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.204462 (E_RNA) where: Base-Base interactions energy: -200.010 where: short stacking energy: -85.893 Base-Backbone interact. energy: -0.246 local terms energy: -93.948111 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -29.554 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -294.906101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.906101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.962462 (E_RNA) where: Base-Base interactions energy: -204.390 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.068 local terms energy: -90.504654 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -285.746688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.746688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021486 (E_RNA) where: Base-Base interactions energy: -194.055 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.001 local terms energy: -91.965512 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.275 (S_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: 232 Temperature: 1.150000 Total energy: -280.854671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.027408 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -82.789 Base-Backbone interact. energy: -0.010 local terms energy: -87.620288 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -288.089875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.089875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.709131 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.388 local terms energy: -89.050198 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.619 (S_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: 232 Temperature: 1.250000 Total energy: -276.444847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.444847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.624682 (E_RNA) where: Base-Base interactions energy: -190.676 where: short stacking energy: -84.713 Base-Backbone interact. energy: 0.169 local terms energy: -86.117653 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -280.503800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.336130 (E_RNA) where: Base-Base interactions energy: -190.779 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.496 local terms energy: -90.061901 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.832 (S_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: 232 Temperature: 1.350000 Total energy: -260.486645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.486645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.617771 (E_RNA) where: Base-Base interactions energy: -177.712 where: short stacking energy: -72.113 Base-Backbone interact. energy: -0.023 local terms energy: -82.882375 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -25.982 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: 233 Temperature: 0.900000 Total energy: -300.440986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.440986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.483861 (E_RNA) where: Base-Base interactions energy: -203.786 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.003 local terms energy: -96.695674 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -27.691 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: 233 Temperature: 0.950000 Total energy: -299.957245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.957245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.134596 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.106 local terms energy: -93.598521 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -293.179220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.179220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.345072 (E_RNA) where: Base-Base interactions energy: -206.120 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.037 local terms energy: -87.187776 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -294.100333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.100333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.276107 (E_RNA) where: Base-Base interactions energy: -204.028 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.074 local terms energy: -90.173724 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -288.326459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.326459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.440591 (E_RNA) where: Base-Base interactions energy: -203.916 where: short stacking energy: -88.544 Base-Backbone interact. energy: 0.377 local terms energy: -84.901371 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -288.502343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.502343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.688116 (E_RNA) where: Base-Base interactions energy: -201.089 where: short stacking energy: -88.830 Base-Backbone interact. energy: -0.662 local terms energy: -86.936882 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -24.261 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -274.422665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.422665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.692465 (E_RNA) where: Base-Base interactions energy: -186.280 where: short stacking energy: -73.368 Base-Backbone interact. energy: 0.691 local terms energy: -89.103068 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.270 (S_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: 233 Temperature: 1.250000 Total energy: -279.664199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.664199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.677849 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -84.064 Base-Backbone interact. energy: -0.080 local terms energy: -85.499625 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -274.490255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.490255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.168533 (E_RNA) where: Base-Base interactions energy: -191.581 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.218 local terms energy: -83.369590 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.678 (S_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: 233 Temperature: 1.350000 Total energy: -260.047272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.047272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.279660 (E_RNA) where: Base-Base interactions energy: -185.019 where: short stacking energy: -76.089 Base-Backbone interact. energy: -0.019 local terms energy: -75.241778 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -304.608701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.608701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.914921 (E_RNA) where: Base-Base interactions energy: -207.513 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.002 local terms energy: -97.399694 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -27.404 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: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -299.124646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.124646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.404819 (E_RNA) where: Base-Base interactions energy: -200.357 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.000 local terms energy: -99.048089 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -295.071682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.071682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.092816 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -88.757 Base-Backbone interact. energy: -0.294 local terms energy: -89.234021 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -285.695800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.695800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.931289 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.001 local terms energy: -85.629742 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -286.320135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.320135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.434122 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.047 local terms energy: -92.093368 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -283.624499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.624499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.867426 (E_RNA) where: Base-Base interactions energy: -192.452 where: short stacking energy: -78.529 Base-Backbone interact. energy: 1.694 local terms energy: -93.109058 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.243 (S_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: 234 Temperature: 1.200000 Total energy: -275.277145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.277145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.446884 (E_RNA) where: Base-Base interactions energy: -187.539 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.010 local terms energy: -87.898451 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -270.950012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.950012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.539840 (E_RNA) where: Base-Base interactions energy: -196.446 where: short stacking energy: -87.445 Base-Backbone interact. energy: -0.204 local terms energy: -74.890735 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.590 (S_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: 234 Temperature: 1.300000 Total energy: -265.417501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.417501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717575 (E_RNA) where: Base-Base interactions energy: -179.235 where: short stacking energy: -75.886 Base-Backbone interact. energy: 0.440 local terms energy: -86.922573 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -265.414366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.414366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.223502 (E_RNA) where: Base-Base interactions energy: -187.580 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.002 local terms energy: -78.640980 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.809 (S_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: 235 Temperature: 0.900000 Total energy: -296.552088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.552088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.708318 (E_RNA) where: Base-Base interactions energy: -200.816 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.266 local terms energy: -95.626504 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -27.013 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -297.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515654 (E_RNA) where: Base-Base interactions energy: -200.153 where: short stacking energy: -87.861 Base-Backbone interact. energy: -0.393 local terms energy: -96.969775 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -27.686 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -291.027830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.027830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.035491 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -86.161 Base-Backbone interact. energy: -0.679 local terms energy: -90.815463 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -25.367 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -297.311861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.311861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.414706 (E_RNA) where: Base-Base interactions energy: -204.694 where: short stacking energy: -88.549 Base-Backbone interact. energy: -0.001 local terms energy: -92.720137 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -29.335 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -283.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.649825 (E_RNA) where: Base-Base interactions energy: -194.040 where: short stacking energy: -85.499 Base-Backbone interact. energy: -1.124 local terms energy: -88.485876 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.597 (S_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: 235 Temperature: 1.150000 Total energy: -281.511095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.511095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.871147 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.004 local terms energy: -81.313878 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.360 (S_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: 235 Temperature: 1.200000 Total energy: -275.020813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.020813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.262296 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.150 local terms energy: -83.050836 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -287.072498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.072498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.134681 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -79.946 Base-Backbone interact. energy: -0.001 local terms energy: -91.686005 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -25.827 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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -269.778364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883700 (E_RNA) where: Base-Base interactions energy: -188.981 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.017 local terms energy: -80.886055 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -264.737361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.737361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.895612 (E_RNA) where: Base-Base interactions energy: -187.895 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.032 local terms energy: -76.968831 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -304.191994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.191994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.219418 (E_RNA) where: Base-Base interactions energy: -208.794 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.561 local terms energy: -94.864580 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -295.842063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.842063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017805 (E_RNA) where: Base-Base interactions energy: -200.773 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.163 local terms energy: -95.082107 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -300.774832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.774832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.896957 (E_RNA) where: Base-Base interactions energy: -202.826 where: short stacking energy: -84.477 Base-Backbone interact. energy: -0.081 local terms energy: -97.989283 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.081 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -290.828855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.828855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.999813 (E_RNA) where: Base-Base interactions energy: -202.937 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.252 local terms energy: -87.810803 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -25.975 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -285.565999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.565999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.709540 (E_RNA) where: Base-Base interactions energy: -192.834 where: short stacking energy: -84.989 Base-Backbone interact. energy: 0.054 local terms energy: -92.929783 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -23.715 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -288.752584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.752584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.827169 (E_RNA) where: Base-Base interactions energy: -195.568 where: short stacking energy: -85.233 Base-Backbone interact. energy: 0.015 local terms energy: -93.273712 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -25.430 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -274.693107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.693107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.852681 (E_RNA) where: Base-Base interactions energy: -195.681 where: short stacking energy: -80.362 Base-Backbone interact. energy: 0.116 local terms energy: -79.287834 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -268.286624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.286624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422652 (E_RNA) where: Base-Base interactions energy: -184.808 where: short stacking energy: -77.003 Base-Backbone interact. energy: -0.087 local terms energy: -83.528136 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -25.672 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -268.526331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.526331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.560432 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -86.095 Base-Backbone interact. energy: -0.002 local terms energy: -69.365056 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -257.039241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.039241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.696978 (E_RNA) where: Base-Base interactions energy: -172.505 where: short stacking energy: -69.535 Base-Backbone interact. energy: -0.159 local terms energy: -85.032818 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.658 (S_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: 237 Temperature: 0.900000 Total energy: -303.576208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.576208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.927396 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.004 local terms energy: -92.693183 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.351 (S_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: 237 Temperature: 0.950000 Total energy: -296.417994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.417994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.565745 (E_RNA) where: Base-Base interactions energy: -200.344 where: short stacking energy: -87.697 Base-Backbone interact. energy: -0.093 local terms energy: -96.128870 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -28.720 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -297.083666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.083666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.342841 (E_RNA) where: Base-Base interactions energy: -202.743 where: short stacking energy: -91.869 Base-Backbone interact. energy: -0.038 local terms energy: -94.562400 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -282.693559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.693559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.869052 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -83.434 Base-Backbone interact. energy: -0.019 local terms energy: -87.529120 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -281.506528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.506528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.664591 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -82.487 Base-Backbone interact. energy: 1.730 local terms energy: -88.074609 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -23.019 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: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -281.055629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.055629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.031912 (E_RNA) where: Base-Base interactions energy: -187.899 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.044 local terms energy: -94.088555 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.976 (S_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: 237 Temperature: 1.200000 Total energy: -275.175474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.377969 (E_RNA) where: Base-Base interactions energy: -195.723 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.026 local terms energy: -79.629389 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -25.748 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -274.142497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.142497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.188464 (E_RNA) where: Base-Base interactions energy: -193.398 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.152 local terms energy: -80.638508 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -5.883 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -272.078089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.078089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.260988 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -78.553 Base-Backbone interact. energy: -0.333 local terms energy: -87.870074 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -24.875 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -265.558075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.558075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.671802 (E_RNA) where: Base-Base interactions energy: -185.202 where: short stacking energy: -77.837 Base-Backbone interact. energy: -0.009 local terms energy: -80.461304 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -22.623 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -303.576292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.576292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.671519 (E_RNA) where: Base-Base interactions energy: -213.527 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.123 local terms energy: -90.021728 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -293.338062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.338062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.430089 (E_RNA) where: Base-Base interactions energy: -206.615 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.346 local terms energy: -86.469001 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -292.486658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.486658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.876007 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -84.766 Base-Backbone interact. energy: 2.711 local terms energy: -94.712075 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.389 (S_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: 238 Temperature: 1.050000 Total energy: -286.696382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.696382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.899364 (E_RNA) where: Base-Base interactions energy: -202.472 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.021 local terms energy: -84.406546 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -287.072255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.072255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.123440 (E_RNA) where: Base-Base interactions energy: -198.187 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.562 local terms energy: -88.374703 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -26.181 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -280.504657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.504657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.211154 (E_RNA) where: Base-Base interactions energy: -196.576 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.135 local terms energy: -84.500662 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.706 (S_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: 238 Temperature: 1.200000 Total energy: -276.224820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.224820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.681260 (E_RNA) where: Base-Base interactions energy: -191.858 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.016 local terms energy: -84.806519 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.456 (S_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: 238 Temperature: 1.250000 Total energy: -275.795391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.795391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236619 (E_RNA) where: Base-Base interactions energy: -183.325 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.051 local terms energy: -92.861035 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.441 (S_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: 238 Temperature: 1.300000 Total energy: -264.536931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.536931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.731418 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -77.131 Base-Backbone interact. energy: -0.102 local terms energy: -80.742117 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -266.267210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.267210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.424256 (E_RNA) where: Base-Base interactions energy: -177.265 where: short stacking energy: -76.103 Base-Backbone interact. energy: -0.057 local terms energy: -89.102386 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -299.243976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.250304 (E_RNA) where: Base-Base interactions energy: -212.093 where: short stacking energy: -94.901 Base-Backbone interact. energy: 1.183 local terms energy: -88.339889 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -298.526846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.526846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.698745 (E_RNA) where: Base-Base interactions energy: -204.066 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.970 local terms energy: -93.662298 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -28.972 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -293.682499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.682499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.789963 (E_RNA) where: Base-Base interactions energy: -204.397 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.515 local terms energy: -88.877123 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -286.272631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.272631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.543263 (E_RNA) where: Base-Base interactions energy: -198.350 where: short stacking energy: -79.561 Base-Backbone interact. energy: 0.026 local terms energy: -88.219226 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -286.830085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.830085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.007124 (E_RNA) where: Base-Base interactions energy: -195.636 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.046 local terms energy: -91.324580 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -282.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.633914 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.518 local terms energy: -92.138279 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -24.459 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -281.108006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.108006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.309150 (E_RNA) where: Base-Base interactions energy: -195.500 where: short stacking energy: -84.699 Base-Backbone interact. energy: -0.003 local terms energy: -85.805820 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -27.770 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -280.268749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.268749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.497678 (E_RNA) where: Base-Base interactions energy: -187.157 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.079 local terms energy: -93.261663 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -268.750380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.750380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.324109 (E_RNA) where: Base-Base interactions energy: -188.380 where: short stacking energy: -78.480 Base-Backbone interact. energy: 0.179 local terms energy: -81.123373 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.574 (S_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: 239 Temperature: 1.350000 Total energy: -250.316578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.583894 (E_RNA) where: Base-Base interactions energy: -172.774 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.004 local terms energy: -77.805594 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -308.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.443987 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.000 local terms energy: -94.924209 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -297.683146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.683146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.173308 (E_RNA) where: Base-Base interactions energy: -206.450 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.222 local terms energy: -91.500790 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.490 (S_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: 240 Temperature: 1.000000 Total energy: -298.899072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.000164 (E_RNA) where: Base-Base interactions energy: -208.088 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.056 local terms energy: -90.856302 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -26.356 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -289.960986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.960986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.264496 (E_RNA) where: Base-Base interactions energy: -193.308 where: short stacking energy: -86.554 Base-Backbone interact. energy: -0.287 local terms energy: -96.669875 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -292.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.280171 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.099 local terms energy: -87.369773 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -27.213 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -281.090952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.090952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.134293 (E_RNA) where: Base-Base interactions energy: -189.728 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.179 local terms energy: -91.226586 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -278.468112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.586175 (E_RNA) where: Base-Base interactions energy: -190.418 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.247 local terms energy: -87.921072 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -269.982499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.982499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.367063 (E_RNA) where: Base-Base interactions energy: -186.264 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.016 local terms energy: -84.086281 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -267.386032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.386032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.774618 (E_RNA) where: Base-Base interactions energy: -183.521 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.006 local terms energy: -84.248205 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.389 (S_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: 240 Temperature: 1.350000 Total energy: -227.684307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.684307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.984450 (E_RNA) where: Base-Base interactions energy: -158.244 where: short stacking energy: -65.184 Base-Backbone interact. energy: -0.144 local terms energy: -69.596149 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -301.034783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.034783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126477 (E_RNA) where: Base-Base interactions energy: -200.764 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.008 local terms energy: -100.355154 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -301.624450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.624450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.746176 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.078 local terms energy: -96.275093 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -294.812375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.812375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.018689 (E_RNA) where: Base-Base interactions energy: -203.578 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.102 local terms energy: -91.338905 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -25.892 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -285.641987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.641987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.679717 (E_RNA) where: Base-Base interactions energy: -193.365 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.065 local terms energy: -92.249670 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -285.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.569642 (E_RNA) where: Base-Base interactions energy: -204.342 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.031 local terms energy: -81.196441 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -290.626361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.626361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.670374 (E_RNA) where: Base-Base interactions energy: -199.610 where: short stacking energy: -84.639 Base-Backbone interact. energy: -0.047 local terms energy: -91.012925 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -282.489725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.489725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.613818 (E_RNA) where: Base-Base interactions energy: -187.094 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.425 local terms energy: -95.095756 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -279.986192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.986192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.035579 (E_RNA) where: Base-Base interactions energy: -193.001 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.492 local terms energy: -86.542539 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -28.166 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -268.816986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.816986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.962265 (E_RNA) where: Base-Base interactions energy: -181.675 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.026 local terms energy: -87.261968 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -246.917424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.917424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.536638 (E_RNA) where: Base-Base interactions energy: -170.251 where: short stacking energy: -67.753 Base-Backbone interact. energy: 0.480 local terms energy: -77.765335 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.619 (S_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: 242 Temperature: 0.900000 Total energy: -306.327599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.327599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.415472 (E_RNA) where: Base-Base interactions energy: -213.518 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.001 local terms energy: -92.896770 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -28.870 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -303.284152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.284152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.617367 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -89.225 Base-Backbone interact. energy: -0.077 local terms energy: -98.820408 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -294.212349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.212349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.223611 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.096 local terms energy: -90.734300 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -12.660 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -292.057351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.057351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.100397 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -86.524 Base-Backbone interact. energy: -0.139 local terms energy: -88.685787 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -27.456 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: 242 Temperature: 1.100000 Total energy: -283.503439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.503439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.600453 (E_RNA) where: Base-Base interactions energy: -190.852 where: short stacking energy: -77.701 Base-Backbone interact. energy: 0.953 local terms energy: -93.702153 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -26.209 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: 242 Temperature: 1.150000 Total energy: -284.821419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.965229 (E_RNA) where: Base-Base interactions energy: -199.098 where: short stacking energy: -81.056 Base-Backbone interact. energy: 0.192 local terms energy: -86.058951 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -24.464 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -284.471773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.471773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.705088 (E_RNA) where: Base-Base interactions energy: -195.455 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.102 local terms energy: -89.148190 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -271.621365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.621365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.690203 (E_RNA) where: Base-Base interactions energy: -182.331 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.093 local terms energy: -89.265891 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -267.976008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.976008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.433915 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.003 local terms energy: -73.887682 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -2.730 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.458 (S_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: 242 Temperature: 1.350000 Total energy: -270.750111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.750111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.793558 (E_RNA) where: Base-Base interactions energy: -188.541 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.002 local terms energy: -82.250247 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -304.156781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.156781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.296572 (E_RNA) where: Base-Base interactions energy: -208.243 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.001 local terms energy: -96.052263 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -294.230562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.230562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.301864 (E_RNA) where: Base-Base interactions energy: -206.686 where: short stacking energy: -87.441 Base-Backbone interact. energy: -0.122 local terms energy: -87.493370 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -296.630531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.630531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.733406 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.001 local terms energy: -96.302285 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -291.326302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.326302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.517066 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.617 local terms energy: -93.699905 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -28.206 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -289.768745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.768745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.829634 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -89.270 Base-Backbone interact. energy: -0.253 local terms energy: -87.574530 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -27.550 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: 243 Temperature: 1.150000 Total energy: -279.330643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.330643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.425901 (E_RNA) where: Base-Base interactions energy: -193.206 where: short stacking energy: -76.470 Base-Backbone interact. energy: -0.095 local terms energy: -86.124550 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -27.101 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -286.521688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.521688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.752375 (E_RNA) where: Base-Base interactions energy: -192.956 where: short stacking energy: -87.069 Base-Backbone interact. energy: -0.607 local terms energy: -93.189934 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -271.867091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.867091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.338233 (E_RNA) where: Base-Base interactions energy: -186.410 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.091 local terms energy: -85.836499 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -272.151820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.151820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.220690 (E_RNA) where: Base-Base interactions energy: -180.706 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.220 local terms energy: -91.294519 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -269.846442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.846442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.946967 (E_RNA) where: Base-Base interactions energy: -189.087 where: short stacking energy: -80.708 Base-Backbone interact. energy: 0.509 local terms energy: -81.368867 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -304.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.133381 (E_RNA) where: Base-Base interactions energy: -211.198 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.162 local terms energy: -92.773461 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -25.497 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -294.002583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.002583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.070590 (E_RNA) where: Base-Base interactions energy: -201.806 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.490 local terms energy: -91.774577 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -25.049 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -295.252201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.252201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.259958 (E_RNA) where: Base-Base interactions energy: -202.152 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.002 local terms energy: -93.105281 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -289.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.395013 (E_RNA) where: Base-Base interactions energy: -202.706 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.163 local terms energy: -86.526372 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -8.648 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -25.914 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -281.580855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.808315 (E_RNA) where: Base-Base interactions energy: -194.774 where: short stacking energy: -82.444 Base-Backbone interact. energy: -0.002 local terms energy: -87.032950 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -287.850397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.850397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.099420 (E_RNA) where: Base-Base interactions energy: -198.488 where: short stacking energy: -85.159 Base-Backbone interact. energy: 0.997 local terms energy: -90.607774 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -276.655031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.655031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.855849 (E_RNA) where: Base-Base interactions energy: -195.925 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.025 local terms energy: -80.905977 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -25.812 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: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -274.450408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.066257 (E_RNA) where: Base-Base interactions energy: -182.860 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.598 local terms energy: -91.608104 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.616 (S_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: 244 Temperature: 1.300000 Total energy: -266.438546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.438546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.854784 (E_RNA) where: Base-Base interactions energy: -192.744 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.313 local terms energy: -73.798087 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.416 (S_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: 244 Temperature: 1.350000 Total energy: -265.096902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.096902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.279601 (E_RNA) where: Base-Base interactions energy: -191.312 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.168 local terms energy: -73.799698 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -305.448198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.448198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.472953 (E_RNA) where: Base-Base interactions energy: -209.160 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.002 local terms energy: -96.311025 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.003 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -296.472149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.626967 (E_RNA) where: Base-Base interactions energy: -205.758 where: short stacking energy: -87.215 Base-Backbone interact. energy: -0.623 local terms energy: -90.245903 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -28.640 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: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -294.904305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.979780 (E_RNA) where: Base-Base interactions energy: -197.040 where: short stacking energy: -88.282 Base-Backbone interact. energy: -0.494 local terms energy: -97.445432 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -26.218 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -295.304963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.304963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.336508 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.067 local terms energy: -91.221045 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -27.081 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: 245 Temperature: 1.100000 Total energy: -291.256931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.256931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.444335 (E_RNA) where: Base-Base interactions energy: -196.494 where: short stacking energy: -89.979 Base-Backbone interact. energy: -0.009 local terms energy: -94.940733 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -283.882478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.882478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.044459 (E_RNA) where: Base-Base interactions energy: -193.276 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.656 local terms energy: -90.112042 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -25.444 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -283.808444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.808444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.152736 (E_RNA) where: Base-Base interactions energy: -197.132 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.001 local terms energy: -87.020218 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.344 (S_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: 245 Temperature: 1.250000 Total energy: -275.030911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.030911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.178531 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -88.536 Base-Backbone interact. energy: -0.008 local terms energy: -79.735961 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -10.079 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -25.493 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -261.502153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.302911 (E_RNA) where: Base-Base interactions energy: -186.162 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.190 local terms energy: -75.950068 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.801 (S_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: 245 Temperature: 1.350000 Total energy: -272.901217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.901217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261852 (E_RNA) where: Base-Base interactions energy: -183.809 where: short stacking energy: -75.917 Base-Backbone interact. energy: -0.091 local terms energy: -89.361714 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.361 (S_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: 246 Temperature: 0.900000 Total energy: -300.300631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.337193 (E_RNA) where: Base-Base interactions energy: -203.539 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.016 local terms energy: -96.782650 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -27.875 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -296.249755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.249755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.258632 (E_RNA) where: Base-Base interactions energy: -204.306 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.020 local terms energy: -91.931994 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -296.155144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.155144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.571781 (E_RNA) where: Base-Base interactions energy: -202.208 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.101 local terms energy: -94.262918 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.417 (S_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: 246 Temperature: 1.050000 Total energy: -293.096943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.096943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.253792 (E_RNA) where: Base-Base interactions energy: -206.457 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.041 local terms energy: -86.755076 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -286.062661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.062661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.159146 (E_RNA) where: Base-Base interactions energy: -207.471 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.001 local terms energy: -78.686803 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -273.345419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.345419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802242 (E_RNA) where: Base-Base interactions energy: -190.839 where: short stacking energy: -82.668 Base-Backbone interact. energy: -0.008 local terms energy: -82.955432 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -281.324173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.324173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.603954 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.001 local terms energy: -92.584976 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -269.636001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.636001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.716846 (E_RNA) where: Base-Base interactions energy: -185.866 where: short stacking energy: -83.773 Base-Backbone interact. energy: -0.098 local terms energy: -83.753396 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -27.036 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -267.384796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.384796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.801755 (E_RNA) where: Base-Base interactions energy: -179.812 where: short stacking energy: -78.483 Base-Backbone interact. energy: -0.018 local terms energy: -87.971736 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.417 (S_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: 246 Temperature: 1.350000 Total energy: -264.595788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.595788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.068994 (E_RNA) where: Base-Base interactions energy: -175.811 where: short stacking energy: -71.123 Base-Backbone interact. energy: -0.042 local terms energy: -89.215818 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.473 (S_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: 247 Temperature: 0.900000 Total energy: -304.882984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.882984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.274394 (E_RNA) where: Base-Base interactions energy: -208.053 where: short stacking energy: -94.573 Base-Backbone interact. energy: -0.004 local terms energy: -97.217234 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.391 (S_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: 247 Temperature: 0.950000 Total energy: -302.896456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.896456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.896456 (E_RNA) where: Base-Base interactions energy: -206.584 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.001 local terms energy: -96.311791 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -26.070 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -293.466231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.466231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.496685 (E_RNA) where: Base-Base interactions energy: -203.197 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.001 local terms energy: -90.298949 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -27.486 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: 247 Temperature: 1.050000 Total energy: -289.333407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.451143 (E_RNA) where: Base-Base interactions energy: -201.828 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.002 local terms energy: -87.621352 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -26.572 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -287.590987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.590987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.890987 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -86.627 Base-Backbone interact. energy: -0.079 local terms energy: -92.537259 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -277.039740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.039740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.214560 (E_RNA) where: Base-Base interactions energy: -194.287 where: short stacking energy: -81.530 Base-Backbone interact. energy: -0.010 local terms energy: -82.917618 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -279.545759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.545759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.549424 (E_RNA) where: Base-Base interactions energy: -195.359 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.009 local terms energy: -84.181165 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -22.977 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -276.132599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.132599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.383707 (E_RNA) where: Base-Base interactions energy: -188.856 where: short stacking energy: -79.369 Base-Backbone interact. energy: -0.030 local terms energy: -87.496956 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -270.421076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.421076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.481829 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.127 local terms energy: -80.943550 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -24.668 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: 247 Temperature: 1.350000 Total energy: -265.322217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.322217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.491314 (E_RNA) where: Base-Base interactions energy: -188.296 where: short stacking energy: -83.791 Base-Backbone interact. energy: -0.113 local terms energy: -77.082623 where: bonds (distance) C4'-P energy: -8.389 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -299.519549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.519549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.582361 (E_RNA) where: Base-Base interactions energy: -200.415 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.274 local terms energy: -98.893240 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -297.608776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.608776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.020522 (E_RNA) where: Base-Base interactions energy: -205.321 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.289 local terms energy: -92.410039 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.412 (S_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: 248 Temperature: 1.000000 Total energy: -295.989071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.989071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.104901 (E_RNA) where: Base-Base interactions energy: -206.814 where: short stacking energy: -91.446 Base-Backbone interact. energy: -0.003 local terms energy: -89.288081 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -292.237882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.237882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.355750 (E_RNA) where: Base-Base interactions energy: -200.608 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.177 local terms energy: -91.570334 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -27.886 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -286.222137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.222137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.580209 (E_RNA) where: Base-Base interactions energy: -190.020 where: short stacking energy: -81.739 Base-Backbone interact. energy: 0.245 local terms energy: -96.805109 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -24.783 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -291.145644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.145644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.326798 (E_RNA) where: Base-Base interactions energy: -202.565 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.791 local terms energy: -87.971393 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -280.913606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.913606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.270013 (E_RNA) where: Base-Base interactions energy: -189.872 where: short stacking energy: -86.244 Base-Backbone interact. energy: 0.201 local terms energy: -91.599621 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -274.918309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.918309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.370404 (E_RNA) where: Base-Base interactions energy: -186.118 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.035 local terms energy: -89.217471 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -266.460899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.978522 (E_RNA) where: Base-Base interactions energy: -187.084 where: short stacking energy: -77.715 Base-Backbone interact. energy: 2.338 local terms energy: -82.232110 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.518 (S_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: 248 Temperature: 1.350000 Total energy: -264.506081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.506081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.535350 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.324 local terms energy: -78.156779 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -20.452 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -301.791230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.791230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.977217 (E_RNA) where: Base-Base interactions energy: -204.894 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.123 local terms energy: -96.960180 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -26.219 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -302.448083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.672213 (E_RNA) where: Base-Base interactions energy: -204.528 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.120 local terms energy: -98.024343 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -28.247 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: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -297.023630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.023630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.129772 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -87.026 Base-Backbone interact. energy: -0.669 local terms energy: -96.412565 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -27.563 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -287.107559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.107559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.511432 (E_RNA) where: Base-Base interactions energy: -198.135 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.004 local terms energy: -89.372437 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.404 (S_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: 249 Temperature: 1.100000 Total energy: -285.199346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.199346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.407048 (E_RNA) where: Base-Base interactions energy: -195.908 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.363 local terms energy: -89.136319 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -279.692848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.692848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.259306 (E_RNA) where: Base-Base interactions energy: -194.927 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.024 local terms energy: -85.309205 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.566 (S_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: 249 Temperature: 1.200000 Total energy: -280.697186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.697186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.809225 (E_RNA) where: Base-Base interactions energy: -190.881 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.003 local terms energy: -89.924998 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -24.056 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -277.226839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.226839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.473015 (E_RNA) where: Base-Base interactions energy: -192.080 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.088 local terms energy: -85.304176 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -26.388 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -255.049033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.049033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.458973 (E_RNA) where: Base-Base interactions energy: -177.225 where: short stacking energy: -74.181 Base-Backbone interact. energy: -0.028 local terms energy: -78.205421 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.410 (S_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: 249 Temperature: 1.350000 Total energy: -224.027836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.027836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.746500 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.005 local terms energy: -63.245693 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.719 (S_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: 250 Temperature: 0.900000 Total energy: -301.259992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.259992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.502257 (E_RNA) where: Base-Base interactions energy: -206.353 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.086 local terms energy: -95.063370 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -300.181217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.181217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.225521 (E_RNA) where: Base-Base interactions energy: -208.578 where: short stacking energy: -90.340 Base-Backbone interact. energy: -0.002 local terms energy: -91.645705 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -24.541 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -302.862587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.862587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.983192 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -87.379 Base-Backbone interact. energy: -0.107 local terms energy: -99.325469 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -292.561139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.561139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.679006 (E_RNA) where: Base-Base interactions energy: -203.669 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.029 local terms energy: -88.980933 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -27.601 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -286.032657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.032657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.088624 (E_RNA) where: Base-Base interactions energy: -195.308 where: short stacking energy: -79.263 Base-Backbone interact. energy: -0.373 local terms energy: -90.408357 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -280.340485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.340485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.961159 (E_RNA) where: Base-Base interactions energy: -189.188 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.153 local terms energy: -91.620469 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.621 (S_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: 250 Temperature: 1.200000 Total energy: -283.565898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.565898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.638114 (E_RNA) where: Base-Base interactions energy: -192.627 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.650 local terms energy: -90.360566 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -271.364643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.364643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.716966 (E_RNA) where: Base-Base interactions energy: -191.025 where: short stacking energy: -87.312 Base-Backbone interact. energy: 0.211 local terms energy: -80.902195 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -266.611863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.611863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.929141 (E_RNA) where: Base-Base interactions energy: -185.131 where: short stacking energy: -78.832 Base-Backbone interact. energy: 1.195 local terms energy: -82.993415 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -254.130508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.130508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.005121 (E_RNA) where: Base-Base interactions energy: -177.306 where: short stacking energy: -71.109 Base-Backbone interact. energy: -0.003 local terms energy: -77.695693 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.875 (S_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: 251 Temperature: 0.900000 Total energy: -306.399514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.399514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.513814 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.142 local terms energy: -94.431423 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -25.068 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: 251 Temperature: 0.950000 Total energy: -299.660304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.660304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.732717 (E_RNA) where: Base-Base interactions energy: -209.307 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.002 local terms energy: -90.423648 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -302.546513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.546513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.579185 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -88.028 Base-Backbone interact. energy: 0.487 local terms energy: -91.369491 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -292.788183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.788183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.814009 (E_RNA) where: Base-Base interactions energy: -200.911 where: short stacking energy: -87.531 Base-Backbone interact. energy: -0.098 local terms energy: -91.804437 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -27.955 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -285.721865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.721865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.930710 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.322 local terms energy: -80.202604 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.209 (S_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: 251 Temperature: 1.150000 Total energy: -280.373433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.373433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.706945 (E_RNA) where: Base-Base interactions energy: -192.231 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.054 local terms energy: -88.422057 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.735 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -275.860265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.860265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.407122 (E_RNA) where: Base-Base interactions energy: -191.800 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.219 local terms energy: -84.388632 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.547 (S_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: 251 Temperature: 1.250000 Total energy: -272.818501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.818501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.861729 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.283 local terms energy: -76.413265 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -263.323294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.323294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.507117 (E_RNA) where: Base-Base interactions energy: -176.713 where: short stacking energy: -78.864 Base-Backbone interact. energy: -0.306 local terms energy: -86.488002 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -258.441978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.441978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.773646 (E_RNA) where: Base-Base interactions energy: -185.720 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.589 local terms energy: -72.464391 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.332 (S_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: 252 Temperature: 0.900000 Total energy: -301.060633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.060633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313588 (E_RNA) where: Base-Base interactions energy: -206.020 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.045 local terms energy: -95.248713 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -296.477028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.477028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.526614 (E_RNA) where: Base-Base interactions energy: -208.774 where: short stacking energy: -90.347 Base-Backbone interact. energy: -0.176 local terms energy: -87.576619 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -298.298465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.298465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.342883 (E_RNA) where: Base-Base interactions energy: -205.142 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.303 local terms energy: -92.898274 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -297.627014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.627014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.071870 (E_RNA) where: Base-Base interactions energy: -207.404 where: short stacking energy: -90.438 Base-Backbone interact. energy: -0.634 local terms energy: -90.034244 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.445 (S_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: 252 Temperature: 1.100000 Total energy: -288.675756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.675756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218362 (E_RNA) where: Base-Base interactions energy: -197.618 where: short stacking energy: -87.645 Base-Backbone interact. energy: -0.000 local terms energy: -91.600068 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.543 (S_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: 252 Temperature: 1.150000 Total energy: -281.678579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.678579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.883470 (E_RNA) where: Base-Base interactions energy: -189.952 where: short stacking energy: -85.393 Base-Backbone interact. energy: -0.589 local terms energy: -91.342105 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -277.005908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.149986 (E_RNA) where: Base-Base interactions energy: -190.307 where: short stacking energy: -80.529 Base-Backbone interact. energy: -0.241 local terms energy: -86.601491 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -26.652 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -278.933330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.933330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.119647 (E_RNA) where: Base-Base interactions energy: -196.520 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.001 local terms energy: -82.599188 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -262.665351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.665351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.867350 (E_RNA) where: Base-Base interactions energy: -186.313 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.042 local terms energy: -76.511839 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -22.897 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: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -260.863582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.863582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.127699 (E_RNA) where: Base-Base interactions energy: -181.180 where: short stacking energy: -76.799 Base-Backbone interact. energy: -0.032 local terms energy: -79.915946 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -303.411120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.411120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.501197 (E_RNA) where: Base-Base interactions energy: -207.541 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.089 local terms energy: -95.870543 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -298.440908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.440908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.576033 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.252 local terms energy: -93.459999 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -27.650 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -291.310845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.310845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.444176 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.324 local terms energy: -94.600629 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -26.045 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -290.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759279 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -86.731 Base-Backbone interact. energy: -0.087 local terms energy: -93.268365 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -290.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.302757 (E_RNA) where: Base-Base interactions energy: -200.846 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.737 local terms energy: -88.719332 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -27.520 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -283.155776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.155776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.380388 (E_RNA) where: Base-Base interactions energy: -194.474 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.002 local terms energy: -88.904466 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -282.359337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.359337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532043 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.333 local terms energy: -91.051997 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -275.178804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.178804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.524290 (E_RNA) where: Base-Base interactions energy: -196.143 where: short stacking energy: -76.277 Base-Backbone interact. energy: -0.004 local terms energy: -79.376860 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -25.996 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -272.905114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.905114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.016996 (E_RNA) where: Base-Base interactions energy: -186.633 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.033 local terms energy: -86.351186 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -25.914 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -264.082593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.082593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.289172 (E_RNA) where: Base-Base interactions energy: -179.694 where: short stacking energy: -83.003 Base-Backbone interact. energy: -0.004 local terms energy: -84.590803 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -302.192173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.192173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.320948 (E_RNA) where: Base-Base interactions energy: -204.976 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.522 local terms energy: -96.822296 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -27.817 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -303.152189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.152189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.315929 (E_RNA) where: Base-Base interactions energy: -213.253 where: short stacking energy: -88.840 Base-Backbone interact. energy: -0.576 local terms energy: -89.487080 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -29.721 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -288.542742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.542742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.554168 (E_RNA) where: Base-Base interactions energy: -201.320 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.299 local terms energy: -86.935195 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -288.202709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.202709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.309563 (E_RNA) where: Base-Base interactions energy: -192.697 where: short stacking energy: -81.951 Base-Backbone interact. energy: 0.816 local terms energy: -96.428369 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -282.627277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.627277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.096535 (E_RNA) where: Base-Base interactions energy: -190.900 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.015 local terms energy: -92.181918 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.469 (S_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: 254 Temperature: 1.150000 Total energy: -286.344189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.344189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.393399 (E_RNA) where: Base-Base interactions energy: -198.440 where: short stacking energy: -87.896 Base-Backbone interact. energy: 0.611 local terms energy: -88.564993 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -277.484059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.484059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.983671 (E_RNA) where: Base-Base interactions energy: -187.372 where: short stacking energy: -79.257 Base-Backbone interact. energy: -0.089 local terms energy: -90.522790 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.500 (S_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: 254 Temperature: 1.250000 Total energy: -272.283891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.283891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.543796 (E_RNA) where: Base-Base interactions energy: -184.376 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.007 local terms energy: -88.160504 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -269.418776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.418776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.517523 (E_RNA) where: Base-Base interactions energy: -181.392 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.007 local terms energy: -88.118514 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -22.397 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -270.022763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.022763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057328 (E_RNA) where: Base-Base interactions energy: -194.795 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.005 local terms energy: -75.257222 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -26.268 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -302.436760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.436760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.729964 (E_RNA) where: Base-Base interactions energy: -206.369 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.228 local terms energy: -96.132341 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.293 (S_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: 255 Temperature: 0.950000 Total energy: -294.941033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.941033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.976869 (E_RNA) where: Base-Base interactions energy: -204.665 where: short stacking energy: -89.345 Base-Backbone interact. energy: 0.563 local terms energy: -90.874691 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -26.196 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -293.284137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.284137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.561143 (E_RNA) where: Base-Base interactions energy: -201.132 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.139 local terms energy: -92.290847 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.277 (S_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: 255 Temperature: 1.050000 Total energy: -293.282045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.282045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.367050 (E_RNA) where: Base-Base interactions energy: -205.238 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.053 local terms energy: -88.076854 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -27.195 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -280.895695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.895695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.980105 (E_RNA) where: Base-Base interactions energy: -191.785 where: short stacking energy: -82.048 Base-Backbone interact. energy: -0.046 local terms energy: -89.149164 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -25.190 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -282.284445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.284445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.670598 (E_RNA) where: Base-Base interactions energy: -194.087 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.214 local terms energy: -88.369088 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.386 (S_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: 255 Temperature: 1.200000 Total energy: -270.168353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.168353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.357869 (E_RNA) where: Base-Base interactions energy: -183.483 where: short stacking energy: -80.876 Base-Backbone interact. energy: -0.036 local terms energy: -86.838754 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -26.910 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -272.687427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.687427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.864121 (E_RNA) where: Base-Base interactions energy: -189.436 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.106 local terms energy: -83.321410 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -268.738518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.738518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.577696 (E_RNA) where: Base-Base interactions energy: -183.897 where: short stacking energy: -83.414 Base-Backbone interact. energy: -0.024 local terms energy: -85.656866 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.839 (S_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: 255 Temperature: 1.350000 Total energy: -268.000245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.000245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.176172 (E_RNA) where: Base-Base interactions energy: -191.489 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.041 local terms energy: -76.646570 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -300.222053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.222053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.263915 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.001 local terms energy: -95.626279 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -299.439924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.439924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780230 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.122 local terms energy: -98.993075 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -295.738952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.066767 (E_RNA) where: Base-Base interactions energy: -206.845 where: short stacking energy: -92.084 Base-Backbone interact. energy: -0.003 local terms energy: -89.219324 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.328 (S_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: 256 Temperature: 1.050000 Total energy: -290.731503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.731503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.783336 (E_RNA) where: Base-Base interactions energy: -201.165 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.001 local terms energy: -89.617645 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -286.582111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.769970 (E_RNA) where: Base-Base interactions energy: -196.809 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.034 local terms energy: -89.927775 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -25.775 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -283.243410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.243410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.420669 (E_RNA) where: Base-Base interactions energy: -200.809 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.002 local terms energy: -82.610310 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -277.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498501 (E_RNA) where: Base-Base interactions energy: -187.713 where: short stacking energy: -83.332 Base-Backbone interact. energy: -0.095 local terms energy: -90.689573 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.735 (S_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: 256 Temperature: 1.250000 Total energy: -277.708584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.708584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.820466 (E_RNA) where: Base-Base interactions energy: -189.461 where: short stacking energy: -75.604 Base-Backbone interact. energy: -0.057 local terms energy: -88.302009 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -25.454 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -260.824491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.824491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.104009 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.023 local terms energy: -70.880983 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: 0.562 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -280.761542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.121075 (E_RNA) where: Base-Base interactions energy: -199.242 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.476 local terms energy: -81.403140 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.360 (S_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: 257 Temperature: 0.900000 Total energy: -301.180176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.180176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.350507 (E_RNA) where: Base-Base interactions energy: -204.732 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.703 local terms energy: -95.915456 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -299.915829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.915829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.103015 (E_RNA) where: Base-Base interactions energy: -211.500 where: short stacking energy: -94.388 Base-Backbone interact. energy: -0.001 local terms energy: -88.602172 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -295.570907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.570907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.819446 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.339 local terms energy: -92.067298 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -296.838985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.838985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.896107 (E_RNA) where: Base-Base interactions energy: -206.334 where: short stacking energy: -86.955 Base-Backbone interact. energy: -0.003 local terms energy: -90.559107 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -283.695042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.695042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.307053 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.012 local terms energy: -91.560455 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -279.126724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.126724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.272681 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.000 local terms energy: -85.715191 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -25.435 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: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -270.846036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.846036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.223612 (E_RNA) where: Base-Base interactions energy: -190.839 where: short stacking energy: -85.677 Base-Backbone interact. energy: 0.694 local terms energy: -81.078515 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.378 (S_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: 257 Temperature: 1.250000 Total energy: -259.905938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.905938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.244202 (E_RNA) where: Base-Base interactions energy: -183.158 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.000 local terms energy: -77.085472 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.338 (S_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: 257 Temperature: 1.300000 Total energy: -271.583057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.704908 (E_RNA) where: Base-Base interactions energy: -186.668 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.794 local terms energy: -84.243333 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -247.655733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.655733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.855639 (E_RNA) where: Base-Base interactions energy: -172.904 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.103 local terms energy: -74.849207 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.200 (S_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: 258 Temperature: 0.900000 Total energy: -307.481976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.481976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.504762 (E_RNA) where: Base-Base interactions energy: -213.069 where: short stacking energy: -92.911 Base-Backbone interact. energy: -0.365 local terms energy: -94.070290 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -27.786 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -289.921605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.921605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063848 (E_RNA) where: Base-Base interactions energy: -205.677 where: short stacking energy: -86.054 Base-Backbone interact. energy: -0.001 local terms energy: -84.386616 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -22.417 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -294.316721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.316721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.328223 (E_RNA) where: Base-Base interactions energy: -205.892 where: short stacking energy: -86.692 Base-Backbone interact. energy: 0.147 local terms energy: -88.582567 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -293.265205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.265205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.438451 (E_RNA) where: Base-Base interactions energy: -199.295 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.019 local terms energy: -94.124190 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -292.959943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.959943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.141123 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -81.888 Base-Backbone interact. energy: -0.289 local terms energy: -90.280420 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -25.130 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -276.809444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.809444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.110857 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.078 local terms energy: -84.792919 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -278.511983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.511983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.142387 (E_RNA) where: Base-Base interactions energy: -188.648 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.052 local terms energy: -90.442123 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.630 (S_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: 258 Temperature: 1.250000 Total energy: -271.954025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.954025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.104681 (E_RNA) where: Base-Base interactions energy: -187.275 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.001 local terms energy: -84.829064 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -27.169 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -266.026780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.026780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.188135 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.162 local terms energy: -81.307590 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -21.692 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -267.940963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.421355 (E_RNA) where: Base-Base interactions energy: -184.761 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.038 local terms energy: -83.623070 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.480 (S_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: 259 Temperature: 0.900000 Total energy: -302.239159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.239159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.469999 (E_RNA) where: Base-Base interactions energy: -206.953 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.708 local terms energy: -94.808838 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -29.768 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -293.373341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.373341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.474465 (E_RNA) where: Base-Base interactions energy: -201.796 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.093 local terms energy: -91.585262 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -25.361 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -294.272765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.272765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.371788 (E_RNA) where: Base-Base interactions energy: -200.672 where: short stacking energy: -87.965 Base-Backbone interact. energy: -0.000 local terms energy: -93.699958 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -27.405 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: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -287.590661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.590661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.593649 (E_RNA) where: Base-Base interactions energy: -197.456 where: short stacking energy: -85.957 Base-Backbone interact. energy: -0.577 local terms energy: -89.560803 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -24.759 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -281.486163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.486163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.774769 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.001 local terms energy: -84.258525 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -278.983968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.983968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.432657 (E_RNA) where: Base-Base interactions energy: -190.216 where: short stacking energy: -81.344 Base-Backbone interact. energy: -0.410 local terms energy: -88.806478 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.449 (S_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: 259 Temperature: 1.200000 Total energy: -283.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.060279 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -85.054 Base-Backbone interact. energy: -0.003 local terms energy: -82.928559 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -23.598 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: 259 Temperature: 1.250000 Total energy: -275.556663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.556663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.635053 (E_RNA) where: Base-Base interactions energy: -188.182 where: short stacking energy: -79.996 Base-Backbone interact. energy: -1.236 local terms energy: -86.216368 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -24.757 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -279.363828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.363828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.619203 (E_RNA) where: Base-Base interactions energy: -194.478 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.004 local terms energy: -85.137711 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -253.129856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.129856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.480802 (E_RNA) where: Base-Base interactions energy: -172.915 where: short stacking energy: -71.630 Base-Backbone interact. energy: 0.160 local terms energy: -80.725766 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.351 (S_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: 260 Temperature: 0.900000 Total energy: -301.104614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.104614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.286134 (E_RNA) where: Base-Base interactions energy: -205.411 where: short stacking energy: -90.953 Base-Backbone interact. energy: -0.096 local terms energy: -95.779311 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -297.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.726456 (E_RNA) where: Base-Base interactions energy: -201.282 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.001 local terms energy: -96.443033 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -299.026796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.062101 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -88.961 Base-Backbone interact. energy: -0.108 local terms energy: -100.941639 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -27.971 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -291.064161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.064161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.181315 (E_RNA) where: Base-Base interactions energy: -200.138 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.783 local terms energy: -90.260261 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -25.789 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -288.386183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.386183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.726474 (E_RNA) where: Base-Base interactions energy: -199.000 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.019 local terms energy: -89.707222 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -282.234962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.234962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.606753 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.061 local terms energy: -84.609080 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.372 (S_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: 260 Temperature: 1.200000 Total energy: -274.415377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.415377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.443039 (E_RNA) where: Base-Base interactions energy: -185.725 where: short stacking energy: -71.533 Base-Backbone interact. energy: -1.328 local terms energy: -87.390552 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -273.296010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.296010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.360828 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -76.442 Base-Backbone interact. energy: -0.030 local terms energy: -86.164298 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -25.878 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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -286.327600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.327600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.388545 (E_RNA) where: Base-Base interactions energy: -201.249 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.122 local terms energy: -85.017064 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -25.385 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: 260 Temperature: 1.350000 Total energy: -236.742376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.742376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.581408 (E_RNA) where: Base-Base interactions energy: -167.431 where: short stacking energy: -68.747 Base-Backbone interact. energy: 0.485 local terms energy: -70.635472 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.839 (S_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: 261 Temperature: 0.900000 Total energy: -300.786414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.786414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.843712 (E_RNA) where: Base-Base interactions energy: -206.816 where: short stacking energy: -89.278 Base-Backbone interact. energy: -0.019 local terms energy: -94.008196 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -301.069141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.208535 (E_RNA) where: Base-Base interactions energy: -208.047 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.078 local terms energy: -93.084020 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -29.237 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: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -291.514541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.514541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655266 (E_RNA) where: Base-Base interactions energy: -200.805 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.001 local terms energy: -90.848999 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -24.919 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -292.058486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.058486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.231720 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -83.004 Base-Backbone interact. energy: -0.023 local terms energy: -91.697080 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -286.146200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.146200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.455377 (E_RNA) where: Base-Base interactions energy: -206.335 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.101 local terms energy: -80.019375 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.309 (S_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: 261 Temperature: 1.150000 Total energy: -281.520770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.520770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.721194 (E_RNA) where: Base-Base interactions energy: -189.777 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.129 local terms energy: -91.815293 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.200 (S_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: 261 Temperature: 1.200000 Total energy: -277.773114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.939030 (E_RNA) where: Base-Base interactions energy: -186.767 where: short stacking energy: -77.755 Base-Backbone interact. energy: -0.524 local terms energy: -90.648661 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -279.828497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.828497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.854400 (E_RNA) where: Base-Base interactions energy: -196.268 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.002 local terms energy: -83.584101 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -26.656 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -259.959751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.959751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.025230 (E_RNA) where: Base-Base interactions energy: -184.231 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.016 local terms energy: -75.777999 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -274.023022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.023022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.238577 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -85.799 Base-Backbone interact. energy: -0.083 local terms energy: -77.544633 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -8.499 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -301.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.286434 (E_RNA) where: Base-Base interactions energy: -200.950 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.099 local terms energy: -100.237350 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -295.235884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.273728 (E_RNA) where: Base-Base interactions energy: -203.496 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.218 local terms energy: -91.559423 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -293.371476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.371476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.387496 (E_RNA) where: Base-Base interactions energy: -210.854 where: short stacking energy: -89.438 Base-Backbone interact. energy: -0.118 local terms energy: -82.415303 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -24.766 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: 262 Temperature: 1.050000 Total energy: -290.555742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.555742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.698832 (E_RNA) where: Base-Base interactions energy: -194.829 where: short stacking energy: -80.360 Base-Backbone interact. energy: 0.778 local terms energy: -96.648426 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -278.994707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.994707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.115441 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.018 local terms energy: -88.166968 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -24.577 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -282.825059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.825059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.884089 (E_RNA) where: Base-Base interactions energy: -189.863 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.014 local terms energy: -93.007849 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -283.604627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.604627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.698205 (E_RNA) where: Base-Base interactions energy: -193.748 where: short stacking energy: -77.766 Base-Backbone interact. energy: -0.001 local terms energy: -89.948559 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -279.336484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.336484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.464536 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.042 local terms energy: -84.999708 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -25.775 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -272.057108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.057108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.481667 (E_RNA) where: Base-Base interactions energy: -185.550 where: short stacking energy: -75.042 Base-Backbone interact. energy: -0.006 local terms energy: -86.925971 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -259.599817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.599817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.873757 (E_RNA) where: Base-Base interactions energy: -181.593 where: short stacking energy: -74.928 Base-Backbone interact. energy: -0.692 local terms energy: -77.589081 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.274 (S_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: 263 Temperature: 0.900000 Total energy: -306.325430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.325430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.556305 (E_RNA) where: Base-Base interactions energy: -207.035 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.027 local terms energy: -99.494334 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -27.259 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -300.377724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.377724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.486815 (E_RNA) where: Base-Base interactions energy: -203.757 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.111 local terms energy: -96.619176 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -293.723585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.723585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.978495 (E_RNA) where: Base-Base interactions energy: -202.747 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.097 local terms energy: -91.134955 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -291.021311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.021311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.023792 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -86.112 Base-Backbone interact. energy: 3.302 local terms energy: -90.822798 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -284.258259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.258259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.269348 (E_RNA) where: Base-Base interactions energy: -198.933 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.248 local terms energy: -85.087961 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -26.467 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -287.247099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.247099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.336141 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.006 local terms energy: -83.403992 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -282.005495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.005495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.080722 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.020 local terms energy: -89.709397 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -24.788 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -265.080387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.080387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.120029 (E_RNA) where: Base-Base interactions energy: -187.464 where: short stacking energy: -81.838 Base-Backbone interact. energy: -0.001 local terms energy: -77.655558 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -261.818430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.818430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.046654 (E_RNA) where: Base-Base interactions energy: -175.511 where: short stacking energy: -70.570 Base-Backbone interact. energy: 0.584 local terms energy: -87.119858 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -266.895482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.895482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.054421 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -75.458 Base-Backbone interact. energy: 0.834 local terms energy: -85.919722 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -309.267611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.267611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.288800 (E_RNA) where: Base-Base interactions energy: -213.822 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.002 local terms energy: -95.465018 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -26.820 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: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -293.970839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.970839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.991294 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -90.131 Base-Backbone interact. energy: 2.046 local terms energy: -92.313575 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -27.155 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -297.817237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.817237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.370039 (E_RNA) where: Base-Base interactions energy: -198.527 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.004 local terms energy: -99.839759 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.553 (S_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: 264 Temperature: 1.050000 Total energy: -293.738298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.738298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.868639 (E_RNA) where: Base-Base interactions energy: -202.360 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.004 local terms energy: -91.504077 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -28.983 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -288.892005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.892005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.086242 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.114 local terms energy: -95.225709 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -279.340971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.340971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.406175 (E_RNA) where: Base-Base interactions energy: -191.689 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.055 local terms energy: -87.661793 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -26.889 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -270.738040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.738040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.159344 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.469 local terms energy: -90.718387 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.421 (S_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: 264 Temperature: 1.250000 Total energy: -280.450697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.450697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.463981 (E_RNA) where: Base-Base interactions energy: -193.644 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.139 local terms energy: -86.681652 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -23.078 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -272.251234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.251234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.484432 (E_RNA) where: Base-Base interactions energy: -190.966 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.383 local terms energy: -81.135217 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -271.249849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.249849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.670903 (E_RNA) where: Base-Base interactions energy: -185.621 where: short stacking energy: -80.331 Base-Backbone interact. energy: -0.084 local terms energy: -85.965502 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.421 (S_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: 265 Temperature: 0.900000 Total energy: -296.036706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.036706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.127689 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -87.785 Base-Backbone interact. energy: -0.019 local terms energy: -94.111349 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -25.630 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: 265 Temperature: 0.950000 Total energy: -301.870738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.870738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.884048 (E_RNA) where: Base-Base interactions energy: -212.646 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.000 local terms energy: -89.237624 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -290.653833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.653833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.871468 (E_RNA) where: Base-Base interactions energy: -197.684 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.504 local terms energy: -92.684040 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -299.370605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.370605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428497 (E_RNA) where: Base-Base interactions energy: -207.776 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.000 local terms energy: -91.652365 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -285.034456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.034456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.199770 (E_RNA) where: Base-Base interactions energy: -192.596 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.102 local terms energy: -92.501285 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -24.026 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -289.866834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.134365 (E_RNA) where: Base-Base interactions energy: -204.415 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.239 local terms energy: -85.479820 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -25.232 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -273.404228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.404228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.002541 (E_RNA) where: Base-Base interactions energy: -185.753 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.052 local terms energy: -88.197616 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.598 (S_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: 265 Temperature: 1.250000 Total energy: -271.314952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.314952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.442292 (E_RNA) where: Base-Base interactions energy: -183.639 where: short stacking energy: -78.057 Base-Backbone interact. energy: -0.072 local terms energy: -87.731356 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -26.895 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -267.715317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.715317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.153626 (E_RNA) where: Base-Base interactions energy: -183.434 where: short stacking energy: -78.119 Base-Backbone interact. energy: 1.066 local terms energy: -85.785612 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.438 (S_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: 265 Temperature: 1.350000 Total energy: -253.917747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.917747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.338940 (E_RNA) where: Base-Base interactions energy: -170.699 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.027 local terms energy: -83.613516 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.421 (S_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: 266 Temperature: 0.900000 Total energy: -301.688665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.688665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.954382 (E_RNA) where: Base-Base interactions energy: -207.116 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.001 local terms energy: -94.838181 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -301.867673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.867673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.921856 (E_RNA) where: Base-Base interactions energy: -210.548 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.001 local terms energy: -91.372898 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -289.809901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.809901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.005002 (E_RNA) where: Base-Base interactions energy: -197.147 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.577 local terms energy: -92.281106 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -25.348 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -296.948973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.948973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.065625 (E_RNA) where: Base-Base interactions energy: -206.463 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.190 local terms energy: -90.412578 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -26.527 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -295.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017714 (E_RNA) where: Base-Base interactions energy: -202.002 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.001 local terms energy: -94.014585 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -25.164 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -280.350860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.350860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.393726 (E_RNA) where: Base-Base interactions energy: -192.108 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.096 local terms energy: -88.190172 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -280.849503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.849503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.148497 (E_RNA) where: Base-Base interactions energy: -201.989 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.001 local terms energy: -79.159016 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -6.838 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -270.732501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.732501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.935212 (E_RNA) where: Base-Base interactions energy: -183.703 where: short stacking energy: -81.969 Base-Backbone interact. energy: -0.004 local terms energy: -87.227793 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -271.850190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.850190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.081853 (E_RNA) where: Base-Base interactions energy: -178.707 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.451 local terms energy: -92.923615 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -263.539510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.539510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858731 (E_RNA) where: Base-Base interactions energy: -186.298 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.095 local terms energy: -77.465737 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -7.810 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.319 (S_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: 267 Temperature: 0.900000 Total energy: -301.256904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.256904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.330804 (E_RNA) where: Base-Base interactions energy: -200.651 where: short stacking energy: -86.596 Base-Backbone interact. energy: -1.098 local terms energy: -99.582445 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -301.223559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.223559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.340173 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -89.493 Base-Backbone interact. energy: -0.106 local terms energy: -94.943939 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -28.080 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -293.269184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.269184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.413392 (E_RNA) where: Base-Base interactions energy: -199.542 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.000 local terms energy: -93.870864 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -24.885 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -280.620004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.620004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.081103 (E_RNA) where: Base-Base interactions energy: -192.732 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.001 local terms energy: -88.348166 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -25.001 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -288.495031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.495031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.541496 (E_RNA) where: Base-Base interactions energy: -197.439 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.001 local terms energy: -91.101616 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -285.101282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.101282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.169084 (E_RNA) where: Base-Base interactions energy: -192.234 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.401 local terms energy: -92.534236 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -28.139 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: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -283.307806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.307806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.452052 (E_RNA) where: Base-Base interactions energy: -198.284 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.285 local terms energy: -84.883180 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -24.021 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: 267 Temperature: 1.250000 Total energy: -274.746087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.123578 (E_RNA) where: Base-Base interactions energy: -186.364 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.253 local terms energy: -88.507067 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.377 (S_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: 267 Temperature: 1.300000 Total energy: -268.926690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.926690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.063208 (E_RNA) where: Base-Base interactions energy: -186.014 where: short stacking energy: -80.329 Base-Backbone interact. energy: -0.001 local terms energy: -83.047899 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -23.984 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -263.451339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.451339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.863858 (E_RNA) where: Base-Base interactions energy: -183.624 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.024 local terms energy: -80.215819 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.413 (S_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: 268 Temperature: 0.900000 Total energy: -298.354871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.354871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498279 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.001 local terms energy: -89.534289 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -27.468 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: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -296.665975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.665975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.842953 (E_RNA) where: Base-Base interactions energy: -201.545 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.088 local terms energy: -95.210354 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -298.436573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.436573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.515532 (E_RNA) where: Base-Base interactions energy: -204.261 where: short stacking energy: -88.927 Base-Backbone interact. energy: -0.259 local terms energy: -93.995995 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -289.661448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.661448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.737383 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.001 local terms energy: -88.712878 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -287.972410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.972410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.285312 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.001 local terms energy: -91.728533 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.313 (S_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: 268 Temperature: 1.150000 Total energy: -286.072803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.072803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.182395 (E_RNA) where: Base-Base interactions energy: -195.982 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.001 local terms energy: -90.199180 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -275.146319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.146319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.168223 (E_RNA) where: Base-Base interactions energy: -197.893 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.186 local terms energy: -77.089576 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -25.453 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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -275.544626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.544626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.714013 (E_RNA) where: Base-Base interactions energy: -189.580 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.167 local terms energy: -85.966406 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -274.583067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.583067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.035382 (E_RNA) where: Base-Base interactions energy: -189.791 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.016 local terms energy: -85.228091 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -265.320934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.320934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.603034 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -81.072 Base-Backbone interact. energy: -0.007 local terms energy: -80.161655 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -303.122051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.122051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.405011 (E_RNA) where: Base-Base interactions energy: -206.645 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.088 local terms energy: -96.672227 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.283 (S_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: 269 Temperature: 0.950000 Total energy: -298.226979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.226979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.527901 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.034 local terms energy: -92.455293 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -290.931888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.077092 (E_RNA) where: Base-Base interactions energy: -198.523 where: short stacking energy: -87.906 Base-Backbone interact. energy: 0.276 local terms energy: -92.830354 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -287.885217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.885217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.114542 (E_RNA) where: Base-Base interactions energy: -200.159 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.007 local terms energy: -87.948050 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -289.149531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.149531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.480727 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.241 local terms energy: -87.121852 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.331 (S_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: 269 Temperature: 1.150000 Total energy: -282.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.815422 (E_RNA) where: Base-Base interactions energy: -197.840 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.562 local terms energy: -84.413391 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -274.998952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.998952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.407300 (E_RNA) where: Base-Base interactions energy: -190.891 where: short stacking energy: -88.292 Base-Backbone interact. energy: 0.350 local terms energy: -84.866306 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.408 (S_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: 269 Temperature: 1.250000 Total energy: -275.082759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.082759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.425970 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.005 local terms energy: -76.686162 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.343 (S_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: 269 Temperature: 1.300000 Total energy: -269.445172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.445172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.541661 (E_RNA) where: Base-Base interactions energy: -184.969 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.502 local terms energy: -84.070766 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -24.972 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -261.764998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.764998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.956408 (E_RNA) where: Base-Base interactions energy: -179.295 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.239 local terms energy: -82.422547 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -300.916091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.916091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.951371 (E_RNA) where: Base-Base interactions energy: -205.625 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.475 local terms energy: -94.851374 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -301.114477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.114477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.246983 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -86.300 Base-Backbone interact. energy: -0.163 local terms energy: -97.919141 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -297.014678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.014678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.215398 (E_RNA) where: Base-Base interactions energy: -211.422 where: short stacking energy: -94.265 Base-Backbone interact. energy: -0.003 local terms energy: -85.790677 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -24.299 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -289.356200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.356200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.416357 (E_RNA) where: Base-Base interactions energy: -201.814 where: short stacking energy: -88.502 Base-Backbone interact. energy: -0.010 local terms energy: -87.592503 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -24.068 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -292.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.330361 (E_RNA) where: Base-Base interactions energy: -202.832 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.002 local terms energy: -89.496096 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -23.597 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -277.463809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.463809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.615675 (E_RNA) where: Base-Base interactions energy: -190.349 where: short stacking energy: -83.771 Base-Backbone interact. energy: -0.553 local terms energy: -86.713951 where: bonds (distance) C4'-P energy: -7.743 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -282.883596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.883596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929569 (E_RNA) where: Base-Base interactions energy: -194.473 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.003 local terms energy: -88.452681 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -270.550722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.550722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.978974 (E_RNA) where: Base-Base interactions energy: -184.119 where: short stacking energy: -84.095 Base-Backbone interact. energy: -0.016 local terms energy: -86.843135 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.428 (S_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: 270 Temperature: 1.300000 Total energy: -270.939204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.939204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.225894 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.040 local terms energy: -77.208752 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -234.210663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.210663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.869984 (E_RNA) where: Base-Base interactions energy: -163.988 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.066 local terms energy: -70.816109 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.659 (S_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: 271 Temperature: 0.900000 Total energy: -300.973058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.259182 (E_RNA) where: Base-Base interactions energy: -203.118 where: short stacking energy: -87.621 Base-Backbone interact. energy: -0.008 local terms energy: -98.133457 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -25.659 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -295.610826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.777038 (E_RNA) where: Base-Base interactions energy: -198.161 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.021 local terms energy: -97.595298 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -293.621683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.214365 (E_RNA) where: Base-Base interactions energy: -197.172 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.192 local terms energy: -96.849803 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.593 (S_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: 271 Temperature: 1.050000 Total energy: -293.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.962186 (E_RNA) where: Base-Base interactions energy: -191.876 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.218 local terms energy: -101.867784 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -29.409 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -285.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.034034 (E_RNA) where: Base-Base interactions energy: -197.452 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.001 local terms energy: -87.580502 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -24.132 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -290.251587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.251587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.097884 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -84.109 Base-Backbone interact. energy: -0.015 local terms energy: -97.348780 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.846 (S_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: 271 Temperature: 1.200000 Total energy: -273.062934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.062934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.396669 (E_RNA) where: Base-Base interactions energy: -184.975 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.249 local terms energy: -88.172932 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -27.105 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -274.645831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.645831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.838888 (E_RNA) where: Base-Base interactions energy: -191.141 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.084 local terms energy: -83.614400 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -263.928390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.928390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.723351 (E_RNA) where: Base-Base interactions energy: -178.313 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.098 local terms energy: -86.311584 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.795 (S_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: 271 Temperature: 1.350000 Total energy: -216.984308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.984308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.791247 (E_RNA) where: Base-Base interactions energy: -151.570 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.285 local terms energy: -70.936240 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 5.807 (S_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: 272 Temperature: 0.900000 Total energy: -305.667838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.667838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.781679 (E_RNA) where: Base-Base interactions energy: -210.158 where: short stacking energy: -94.399 Base-Backbone interact. energy: -0.062 local terms energy: -95.562083 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -26.217 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -302.544956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.544956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.736696 (E_RNA) where: Base-Base interactions energy: -211.203 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.001 local terms energy: -91.533146 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -25.393 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -288.962650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.962650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.199521 (E_RNA) where: Base-Base interactions energy: -196.957 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.007 local terms energy: -92.235531 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.237 (S_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: 272 Temperature: 1.050000 Total energy: -291.246532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.246532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.371059 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.330 local terms energy: -91.092328 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -282.796810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.796810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.982714 (E_RNA) where: Base-Base interactions energy: -193.126 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.001 local terms energy: -89.856127 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -279.265168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.265168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.282816 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.373 local terms energy: -83.498000 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -268.920436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.920436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.073496 (E_RNA) where: Base-Base interactions energy: -191.483 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.051 local terms energy: -77.539662 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -272.549487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.549487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.670887 (E_RNA) where: Base-Base interactions energy: -197.949 where: short stacking energy: -86.950 Base-Backbone interact. energy: 0.427 local terms energy: -75.149408 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -278.887002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.887002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.076976 (E_RNA) where: Base-Base interactions energy: -187.023 where: short stacking energy: -79.668 Base-Backbone interact. energy: -0.316 local terms energy: -91.738153 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -27.974 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: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -233.404837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.404837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.449327 (E_RNA) where: Base-Base interactions energy: -164.057 where: short stacking energy: -73.037 Base-Backbone interact. energy: -0.390 local terms energy: -72.001837 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 3.044 (S_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: 273 Temperature: 0.900000 Total energy: -303.263337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.263337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.479107 (E_RNA) where: Base-Base interactions energy: -205.484 where: short stacking energy: -93.711 Base-Backbone interact. energy: -0.522 local terms energy: -97.472854 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -300.948474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.948474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.002842 (E_RNA) where: Base-Base interactions energy: -206.580 where: short stacking energy: -87.652 Base-Backbone interact. energy: 0.563 local terms energy: -94.985740 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -293.864561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.864561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.930680 (E_RNA) where: Base-Base interactions energy: -206.536 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.542 local terms energy: -86.852203 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -290.327403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.327403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.545279 (E_RNA) where: Base-Base interactions energy: -200.631 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.218 local terms energy: -89.696043 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -290.806884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.806884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.908270 (E_RNA) where: Base-Base interactions energy: -203.820 where: short stacking energy: -85.822 Base-Backbone interact. energy: -0.214 local terms energy: -86.874347 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -278.317262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.317262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.480871 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -81.977 Base-Backbone interact. energy: 0.285 local terms energy: -82.833086 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -26.491 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -271.306069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.306069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.510052 (E_RNA) where: Base-Base interactions energy: -190.109 where: short stacking energy: -81.260 Base-Backbone interact. energy: 0.031 local terms energy: -81.432745 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -267.349472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.349472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.767854 (E_RNA) where: Base-Base interactions energy: -178.692 where: short stacking energy: -77.158 Base-Backbone interact. energy: -0.969 local terms energy: -88.106856 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.418 (S_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: 273 Temperature: 1.300000 Total energy: -261.706693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.706693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.272638 (E_RNA) where: Base-Base interactions energy: -186.884 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.054 local terms energy: -75.334531 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.566 (S_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: 273 Temperature: 1.350000 Total energy: -261.043238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.043238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.311725 (E_RNA) where: Base-Base interactions energy: -184.762 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.018 local terms energy: -76.532533 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -307.901686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.901686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.955726 (E_RNA) where: Base-Base interactions energy: -213.116 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.022 local terms energy: -94.817457 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -297.177666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.177666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.470064 (E_RNA) where: Base-Base interactions energy: -206.822 where: short stacking energy: -90.498 Base-Backbone interact. energy: 0.562 local terms energy: -91.209464 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -294.424015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.424015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.480195 (E_RNA) where: Base-Base interactions energy: -198.588 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.002 local terms energy: -95.889834 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -290.914548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.914548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.964993 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.006 local terms energy: -91.253139 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -285.697561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.697561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.062092 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -88.889 Base-Backbone interact. energy: -0.020 local terms energy: -88.756258 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -278.794635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.794635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.821551 (E_RNA) where: Base-Base interactions energy: -195.396 where: short stacking energy: -80.362 Base-Backbone interact. energy: 0.143 local terms energy: -83.568377 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -23.569 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -276.480564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.760272 (E_RNA) where: Base-Base interactions energy: -185.699 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.012 local terms energy: -91.049992 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -269.210409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.210409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.258044 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.008 local terms energy: -85.459360 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -25.334 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -269.412426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.412426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.657691 (E_RNA) where: Base-Base interactions energy: -184.331 where: short stacking energy: -80.491 Base-Backbone interact. energy: -0.010 local terms energy: -85.316577 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.245 (S_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: 274 Temperature: 1.350000 Total energy: -220.583197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.583197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.163112 (E_RNA) where: Base-Base interactions energy: -158.252 where: short stacking energy: -64.605 Base-Backbone interact. energy: -0.169 local terms energy: -66.741955 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 4.580 (S_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: 275 Temperature: 0.900000 Total energy: -298.645132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.645132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.774742 (E_RNA) where: Base-Base interactions energy: -201.250 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.098 local terms energy: -97.426846 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -28.456 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: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -296.935454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.935454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.048474 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.120 local terms energy: -89.205057 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -295.436172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.436172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.474457 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -87.835 Base-Backbone interact. energy: -0.000 local terms energy: -95.356932 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -25.502 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -290.514706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.538151 (E_RNA) where: Base-Base interactions energy: -204.369 where: short stacking energy: -85.047 Base-Backbone interact. energy: -0.005 local terms energy: -86.163392 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -279.790804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.790804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.027107 (E_RNA) where: Base-Base interactions energy: -194.633 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.001 local terms energy: -85.393908 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -274.455490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.455490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.111136 (E_RNA) where: Base-Base interactions energy: -196.267 where: short stacking energy: -80.301 Base-Backbone interact. energy: 0.390 local terms energy: -79.233911 where: bonds (distance) C4'-P energy: -8.623 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.656 (S_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: 275 Temperature: 1.200000 Total energy: -276.454420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.613163 (E_RNA) where: Base-Base interactions energy: -186.337 where: short stacking energy: -78.581 Base-Backbone interact. energy: -0.010 local terms energy: -90.266480 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -25.436 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -276.031909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.031909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.409985 (E_RNA) where: Base-Base interactions energy: -193.723 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.098 local terms energy: -82.588415 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.378 (S_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: 275 Temperature: 1.300000 Total energy: -269.429929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.429929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.034102 (E_RNA) where: Base-Base interactions energy: -186.293 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.015 local terms energy: -83.726031 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.604 (S_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: 275 Temperature: 1.350000 Total energy: -240.915261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.915261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.462737 (E_RNA) where: Base-Base interactions energy: -161.900 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.005 local terms energy: -80.558144 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 1.547 (S_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: 276 Temperature: 0.900000 Total energy: -305.434870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.434870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.577330 (E_RNA) where: Base-Base interactions energy: -208.686 where: short stacking energy: -86.720 Base-Backbone interact. energy: -0.001 local terms energy: -96.890848 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -29.594 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -297.546261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.546261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789250 (E_RNA) where: Base-Base interactions energy: -198.785 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.222 local terms energy: -98.782102 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.243 (S_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: 276 Temperature: 1.000000 Total energy: -294.283352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.283352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.428794 (E_RNA) where: Base-Base interactions energy: -198.363 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.000 local terms energy: -96.065831 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -287.834640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.834640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.085666 (E_RNA) where: Base-Base interactions energy: -204.215 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.105 local terms energy: -83.765760 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -285.850031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.850031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.989811 (E_RNA) where: Base-Base interactions energy: -194.718 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.593 local terms energy: -90.679054 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -24.927 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -293.419916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.419916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.529939 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -86.012 Base-Backbone interact. energy: -0.081 local terms energy: -91.238327 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -271.915252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.915252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.199935 (E_RNA) where: Base-Base interactions energy: -192.079 where: short stacking energy: -81.767 Base-Backbone interact. energy: -0.003 local terms energy: -80.117999 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -279.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.732775 (E_RNA) where: Base-Base interactions energy: -193.963 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.101 local terms energy: -85.668675 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -25.810 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -274.963450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.963450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.180855 (E_RNA) where: Base-Base interactions energy: -191.476 where: short stacking energy: -86.611 Base-Backbone interact. energy: -0.389 local terms energy: -83.316019 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -27.028 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -258.700458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.700458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.130828 (E_RNA) where: Base-Base interactions energy: -191.005 where: short stacking energy: -75.510 Base-Backbone interact. energy: -0.329 local terms energy: -67.797213 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.430 (S_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: 277 Temperature: 0.900000 Total energy: -307.001178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.001178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.001178 (E_RNA) where: Base-Base interactions energy: -214.048 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.002 local terms energy: -92.951286 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: -0.000 (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: 277 Temperature: 0.950000 Total energy: -292.787834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.787834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.863071 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.425 local terms energy: -91.195236 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -25.910 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -302.825224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.825224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.006144 (E_RNA) where: Base-Base interactions energy: -206.632 where: short stacking energy: -87.666 Base-Backbone interact. energy: -0.094 local terms energy: -96.279967 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -27.532 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -291.859461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.859461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.297671 (E_RNA) where: Base-Base interactions energy: -200.993 where: short stacking energy: -91.126 Base-Backbone interact. energy: -0.097 local terms energy: -91.206991 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.438 (S_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: 277 Temperature: 1.100000 Total energy: -291.590372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.803952 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.004 local terms energy: -83.326029 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -290.489417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.489417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.571021 (E_RNA) where: Base-Base interactions energy: -196.122 where: short stacking energy: -80.800 Base-Backbone interact. energy: -1.273 local terms energy: -93.175429 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -287.931941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.931941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.229649 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.592 local terms energy: -88.066565 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.298 (S_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: 277 Temperature: 1.250000 Total energy: -270.551003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.551003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.621055 (E_RNA) where: Base-Base interactions energy: -188.614 where: short stacking energy: -81.324 Base-Backbone interact. energy: -0.035 local terms energy: -81.971640 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -24.727 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -258.522015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.522015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.913302 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -76.574 Base-Backbone interact. energy: 0.343 local terms energy: -71.892236 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.391 (S_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: 277 Temperature: 1.350000 Total energy: -267.725339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.725339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.321253 (E_RNA) where: Base-Base interactions energy: -183.948 where: short stacking energy: -82.015 Base-Backbone interact. energy: -0.224 local terms energy: -84.149287 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.596 (S_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: 278 Temperature: 0.900000 Total energy: -299.922294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.922294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.988985 (E_RNA) where: Base-Base interactions energy: -207.672 where: short stacking energy: -91.268 Base-Backbone interact. energy: -0.088 local terms energy: -92.228723 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -28.061 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -298.271449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.271449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.603349 (E_RNA) where: Base-Base interactions energy: -202.669 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.019 local terms energy: -95.915069 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.332 (S_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: 278 Temperature: 1.000000 Total energy: -303.621026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.621026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.857163 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.019 local terms energy: -93.945439 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -285.499837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.499837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.616577 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.294 local terms energy: -84.222099 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -26.776 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -289.502168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.502168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.705942 (E_RNA) where: Base-Base interactions energy: -192.644 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.261 local terms energy: -96.800495 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -286.768594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.768594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.850238 (E_RNA) where: Base-Base interactions energy: -191.480 where: short stacking energy: -82.815 Base-Backbone interact. energy: -0.014 local terms energy: -95.355905 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -275.853307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.853307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.611169 (E_RNA) where: Base-Base interactions energy: -194.406 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.035 local terms energy: -82.169992 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.758 (S_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: 278 Temperature: 1.250000 Total energy: -267.168298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.168298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.391172 (E_RNA) where: Base-Base interactions energy: -188.795 where: short stacking energy: -77.735 Base-Backbone interact. energy: 0.014 local terms energy: -78.610384 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -269.651434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.651434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.999368 (E_RNA) where: Base-Base interactions energy: -178.031 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.034 local terms energy: -91.934299 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -260.781577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.781577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346153 (E_RNA) where: Base-Base interactions energy: -179.597 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.022 local terms energy: -81.727096 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.565 (S_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: 279 Temperature: 0.900000 Total energy: -304.578515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.578515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.718764 (E_RNA) where: Base-Base interactions energy: -213.017 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.004 local terms energy: -91.697921 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -296.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.535519 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.032 local terms energy: -89.794953 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -292.983935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.983935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.225985 (E_RNA) where: Base-Base interactions energy: -205.971 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.238 local terms energy: -87.016621 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -294.575523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.575523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.751814 (E_RNA) where: Base-Base interactions energy: -200.612 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.140 local terms energy: -93.999705 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -283.218902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.218902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.401632 (E_RNA) where: Base-Base interactions energy: -197.992 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.001 local terms energy: -85.408424 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -25.620 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -276.429761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.429761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.620723 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -84.886 Base-Backbone interact. energy: -0.263 local terms energy: -83.538534 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -276.151091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.151091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.245766 (E_RNA) where: Base-Base interactions energy: -194.554 where: short stacking energy: -84.469 Base-Backbone interact. energy: -0.004 local terms energy: -81.687645 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -277.953882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.953882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.208109 (E_RNA) where: Base-Base interactions energy: -185.743 where: short stacking energy: -78.301 Base-Backbone interact. energy: -1.207 local terms energy: -91.258278 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -269.899879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.899879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.028965 (E_RNA) where: Base-Base interactions energy: -192.599 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.002 local terms energy: -77.428170 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -268.118885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.118885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.272949 (E_RNA) where: Base-Base interactions energy: -182.574 where: short stacking energy: -77.375 Base-Backbone interact. energy: -0.476 local terms energy: -85.222547 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -303.169750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.169750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.359351 (E_RNA) where: Base-Base interactions energy: -207.208 where: short stacking energy: -90.162 Base-Backbone interact. energy: -0.522 local terms energy: -95.629314 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -28.441 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -296.933553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.933553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.963101 (E_RNA) where: Base-Base interactions energy: -199.806 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.048 local terms energy: -97.108733 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -26.624 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: 280 Temperature: 1.000000 Total energy: -291.628264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.628264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.728594 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.100 local terms energy: -92.476035 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -28.883 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -294.518947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.518947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.598937 (E_RNA) where: Base-Base interactions energy: -204.942 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.080 local terms energy: -89.577068 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -283.916346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.083621 (E_RNA) where: Base-Base interactions energy: -193.144 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.095 local terms energy: -90.844984 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -291.347668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.347668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.755397 (E_RNA) where: Base-Base interactions energy: -197.973 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.061 local terms energy: -93.721526 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.408 (S_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: 280 Temperature: 1.200000 Total energy: -275.890084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.890084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.891847 (E_RNA) where: Base-Base interactions energy: -190.885 where: short stacking energy: -80.529 Base-Backbone interact. energy: -0.009 local terms energy: -84.996974 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -268.895721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.567457 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -82.283 Base-Backbone interact. energy: -0.239 local terms energy: -77.515590 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.672 (S_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: 280 Temperature: 1.300000 Total energy: -265.373297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.664461 (E_RNA) where: Base-Base interactions energy: -190.841 where: short stacking energy: -85.257 Base-Backbone interact. energy: 2.503 local terms energy: -77.326775 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -271.518322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.518322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.883272 (E_RNA) where: Base-Base interactions energy: -186.755 where: short stacking energy: -77.316 Base-Backbone interact. energy: -0.022 local terms energy: -85.106348 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -9.855 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -302.619665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.619665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.619665 (E_RNA) where: Base-Base interactions energy: -205.820 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.410 local terms energy: -96.388804 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 0.950000 Total energy: -295.308850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.308850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.312474 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.706 local terms energy: -90.398708 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -295.248227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.693129 (E_RNA) where: Base-Base interactions energy: -197.416 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.017 local terms energy: -98.260587 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.445 (S_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: 281 Temperature: 1.050000 Total energy: -286.590702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.590702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.885132 (E_RNA) where: Base-Base interactions energy: -190.992 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.027 local terms energy: -95.866599 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -26.040 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -289.062527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.062527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.249015 (E_RNA) where: Base-Base interactions energy: -192.927 where: short stacking energy: -83.647 Base-Backbone interact. energy: -0.008 local terms energy: -96.313865 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -281.921757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.921757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.181460 (E_RNA) where: Base-Base interactions energy: -194.098 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.127 local terms energy: -87.956419 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -277.792653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.792653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.944297 (E_RNA) where: Base-Base interactions energy: -193.918 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.115 local terms energy: -83.910371 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -280.250395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.250395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.530112 (E_RNA) where: Base-Base interactions energy: -200.009 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.003 local terms energy: -80.517585 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -267.331484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.331484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.542963 (E_RNA) where: Base-Base interactions energy: -189.536 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.013 local terms energy: -77.994621 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -23.239 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -267.074591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.311292 (E_RNA) where: Base-Base interactions energy: -184.091 where: short stacking energy: -79.935 Base-Backbone interact. energy: 1.242 local terms energy: -84.462335 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.237 (S_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: 282 Temperature: 0.900000 Total energy: -298.189769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.189769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.370177 (E_RNA) where: Base-Base interactions energy: -205.543 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.821 local terms energy: -92.006212 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -297.040824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.040824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.064831 (E_RNA) where: Base-Base interactions energy: -210.067 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.731 local terms energy: -86.267033 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.711 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: 282 Temperature: 1.000000 Total energy: -296.171305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.171305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.362874 (E_RNA) where: Base-Base interactions energy: -197.817 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.449 local terms energy: -98.096793 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -27.769 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -293.055712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.055712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.150768 (E_RNA) where: Base-Base interactions energy: -203.024 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.000 local terms energy: -90.126574 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -287.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.801763 (E_RNA) where: Base-Base interactions energy: -196.187 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.045 local terms energy: -91.569413 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -285.349908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.349908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.411979 (E_RNA) where: Base-Base interactions energy: -199.945 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.004 local terms energy: -85.463100 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -273.595107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.159205 (E_RNA) where: Base-Base interactions energy: -189.676 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.113 local terms energy: -84.369676 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.564 (S_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: 282 Temperature: 1.250000 Total energy: -272.724908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.724908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.903067 (E_RNA) where: Base-Base interactions energy: -190.505 where: short stacking energy: -80.683 Base-Backbone interact. energy: 0.060 local terms energy: -82.457471 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -264.812675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.812675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.348245 (E_RNA) where: Base-Base interactions energy: -180.818 where: short stacking energy: -75.178 Base-Backbone interact. energy: 1.325 local terms energy: -85.855947 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -252.264870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.264870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.381979 (E_RNA) where: Base-Base interactions energy: -175.037 where: short stacking energy: -70.595 Base-Backbone interact. energy: -0.008 local terms energy: -77.336387 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -23.646 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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -304.876324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.876324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.035417 (E_RNA) where: Base-Base interactions energy: -209.839 where: short stacking energy: -94.964 Base-Backbone interact. energy: -0.002 local terms energy: -95.194024 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -25.932 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -299.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.212523 (E_RNA) where: Base-Base interactions energy: -206.739 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.005 local terms energy: -92.468518 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -27.024 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -294.522228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.522228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.721879 (E_RNA) where: Base-Base interactions energy: -202.104 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.046 local terms energy: -92.571708 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.200 (S_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: 283 Temperature: 1.050000 Total energy: -289.508883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.508883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.578106 (E_RNA) where: Base-Base interactions energy: -195.377 where: short stacking energy: -82.300 Base-Backbone interact. energy: 0.029 local terms energy: -94.230048 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -282.945858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.987764 (E_RNA) where: Base-Base interactions energy: -191.110 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.004 local terms energy: -91.872954 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -26.903 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -285.135064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.135064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.736250 (E_RNA) where: Base-Base interactions energy: -198.837 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.027 local terms energy: -86.871902 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.601 (S_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: 283 Temperature: 1.200000 Total energy: -277.014188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.014188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.086838 (E_RNA) where: Base-Base interactions energy: -189.885 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.003 local terms energy: -87.198407 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -25.793 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -272.377431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.377431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.521988 (E_RNA) where: Base-Base interactions energy: -191.059 where: short stacking energy: -85.259 Base-Backbone interact. energy: -0.041 local terms energy: -81.422451 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -267.043713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.043713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.203626 (E_RNA) where: Base-Base interactions energy: -194.991 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.316 local terms energy: -71.896872 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -266.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.774384 (E_RNA) where: Base-Base interactions energy: -188.990 where: short stacking energy: -82.514 Base-Backbone interact. energy: -0.051 local terms energy: -77.733236 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.377 (S_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: 284 Temperature: 0.900000 Total energy: -300.637774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.637774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.758046 (E_RNA) where: Base-Base interactions energy: -207.278 where: short stacking energy: -89.792 Base-Backbone interact. energy: 1.504 local terms energy: -94.983878 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -26.495 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -303.256928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.256928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.403581 (E_RNA) where: Base-Base interactions energy: -214.064 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.077 local terms energy: -89.261743 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -28.439 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -293.707704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.707704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.897153 (E_RNA) where: Base-Base interactions energy: -205.319 where: short stacking energy: -89.276 Base-Backbone interact. energy: -0.001 local terms energy: -88.577047 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -25.973 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -290.145580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.145580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.179230 (E_RNA) where: Base-Base interactions energy: -203.414 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.046 local terms energy: -86.719428 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -288.057166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.057166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.184154 (E_RNA) where: Base-Base interactions energy: -202.833 where: short stacking energy: -89.664 Base-Backbone interact. energy: -0.002 local terms energy: -85.349772 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -284.033937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.033937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.068156 (E_RNA) where: Base-Base interactions energy: -197.209 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.018 local terms energy: -86.841063 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -288.424836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.424836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.605411 (E_RNA) where: Base-Base interactions energy: -199.239 where: short stacking energy: -88.197 Base-Backbone interact. energy: 0.383 local terms energy: -89.749540 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -24.654 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -274.671644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.671644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.990381 (E_RNA) where: Base-Base interactions energy: -190.723 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.524 local terms energy: -83.744270 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.319 (S_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: 284 Temperature: 1.300000 Total energy: -264.933214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.933214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.202677 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -74.937 Base-Backbone interact. energy: -0.629 local terms energy: -82.201951 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -266.967983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.967983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.293136 (E_RNA) where: Base-Base interactions energy: -178.388 where: short stacking energy: -71.932 Base-Backbone interact. energy: -0.035 local terms energy: -88.870364 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.325 (S_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: 285 Temperature: 0.900000 Total energy: -307.458144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.458144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.512693 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -92.584 Base-Backbone interact. energy: -0.013 local terms energy: -92.439858 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -26.128 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -300.786339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.786339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.982036 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.057 local terms energy: -97.142525 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -298.476575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.476575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.700997 (E_RNA) where: Base-Base interactions energy: -203.847 where: short stacking energy: -87.270 Base-Backbone interact. energy: -0.021 local terms energy: -94.832716 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -27.129 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -297.738573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.738573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.738573 (E_RNA) where: Base-Base interactions energy: -202.383 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.090 local terms energy: -95.265535 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -296.474830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.474830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.560682 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.719 local terms energy: -91.793947 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -26.860 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -281.981954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.981954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.377078 (E_RNA) where: Base-Base interactions energy: -193.280 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.004 local terms energy: -89.092472 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.395 (S_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: 285 Temperature: 1.200000 Total energy: -281.777331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.952036 (E_RNA) where: Base-Base interactions energy: -191.036 where: short stacking energy: -82.072 Base-Backbone interact. energy: -0.001 local terms energy: -90.914533 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -279.135056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.135056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.285494 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.004 local terms energy: -81.268795 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -264.361473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.361473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.107959 (E_RNA) where: Base-Base interactions energy: -182.741 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.103 local terms energy: -82.264489 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.746 (S_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: 285 Temperature: 1.350000 Total energy: -258.546824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.546824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.022028 (E_RNA) where: Base-Base interactions energy: -185.646 where: short stacking energy: -73.408 Base-Backbone interact. energy: 2.437 local terms energy: -75.812602 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.475 (S_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: 286 Temperature: 0.900000 Total energy: -304.760782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.760782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.818409 (E_RNA) where: Base-Base interactions energy: -209.172 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.004 local terms energy: -95.642017 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -23.274 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: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -298.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.121642 (E_RNA) where: Base-Base interactions energy: -208.981 where: short stacking energy: -91.755 Base-Backbone interact. energy: -0.002 local terms energy: -89.139080 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -28.946 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -293.416193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.416193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.618845 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.063 local terms energy: -90.064972 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -292.665523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.024972 (E_RNA) where: Base-Base interactions energy: -197.227 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.029 local terms energy: -95.768494 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -26.222 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -289.103337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.103337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.156545 (E_RNA) where: Base-Base interactions energy: -194.062 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.000 local terms energy: -95.094470 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -284.458413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.458413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.567022 (E_RNA) where: Base-Base interactions energy: -199.128 where: short stacking energy: -87.813 Base-Backbone interact. energy: -0.000 local terms energy: -85.438876 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -21.896 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -265.619067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.619067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.021034 (E_RNA) where: Base-Base interactions energy: -185.221 where: short stacking energy: -81.006 Base-Backbone interact. energy: -0.000 local terms energy: -80.799510 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.402 (S_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: 286 Temperature: 1.250000 Total energy: -270.339449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.339449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.863215 (E_RNA) where: Base-Base interactions energy: -180.837 where: short stacking energy: -74.690 Base-Backbone interact. energy: 0.701 local terms energy: -90.727029 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -275.348290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.348290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.576970 (E_RNA) where: Base-Base interactions energy: -190.949 where: short stacking energy: -79.564 Base-Backbone interact. energy: -0.129 local terms energy: -84.499171 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -265.137237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.137237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.254858 (E_RNA) where: Base-Base interactions energy: -180.941 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.125 local terms energy: -84.188887 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -305.107377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.107377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.223420 (E_RNA) where: Base-Base interactions energy: -212.209 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.697 local terms energy: -92.317315 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -297.343290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.343290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.345512 (E_RNA) where: Base-Base interactions energy: -201.201 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.618 local terms energy: -95.526146 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -24.429 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -294.971422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.971422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.043800 (E_RNA) where: Base-Base interactions energy: -202.163 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.001 local terms energy: -92.880625 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -25.804 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -291.290814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.290814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.383562 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.286 local terms energy: -92.548619 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -287.887051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.887051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.072479 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.042 local terms energy: -92.618244 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -26.314 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -280.466313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.466313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.633892 (E_RNA) where: Base-Base interactions energy: -193.550 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.118 local terms energy: -86.965606 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -23.960 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -278.828304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.828304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.034142 (E_RNA) where: Base-Base interactions energy: -185.849 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.323 local terms energy: -93.861406 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 1.206 (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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -271.353558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.727688 (E_RNA) where: Base-Base interactions energy: -187.872 where: short stacking energy: -78.332 Base-Backbone interact. energy: -0.405 local terms energy: -83.450603 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.374 (S_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: 287 Temperature: 1.300000 Total energy: -267.563782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.563782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.756784 (E_RNA) where: Base-Base interactions energy: -176.319 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.107 local terms energy: -91.330540 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -263.755310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.755310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.961567 (E_RNA) where: Base-Base interactions energy: -189.808 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.432 local terms energy: -73.720692 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -306.168088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.168088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.312557 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.078 local terms energy: -98.640469 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -26.620 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -302.370524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.370524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.390605 (E_RNA) where: Base-Base interactions energy: -212.585 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.001 local terms energy: -89.804662 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -24.589 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -297.030779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.030779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.198412 (E_RNA) where: Base-Base interactions energy: -200.149 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.007 local terms energy: -97.041527 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -28.471 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: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -288.550142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.550142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.729271 (E_RNA) where: Base-Base interactions energy: -198.939 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.113 local terms energy: -89.677591 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -294.929341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.929341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.138933 (E_RNA) where: Base-Base interactions energy: -197.874 where: short stacking energy: -84.543 Base-Backbone interact. energy: -0.014 local terms energy: -97.250313 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.210 (S_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: 288 Temperature: 1.150000 Total energy: -280.743725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.743725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.825940 (E_RNA) where: Base-Base interactions energy: -197.756 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.518 local terms energy: -82.552628 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -276.517666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.517666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.818068 (E_RNA) where: Base-Base interactions energy: -196.593 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.611 local terms energy: -79.613932 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -280.068066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.068066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.637315 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.008 local terms energy: -91.008543 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -266.115903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.115903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.300505 (E_RNA) where: Base-Base interactions energy: -184.238 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.369 local terms energy: -81.693392 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -20.318 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -268.591032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.591032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.630092 (E_RNA) where: Base-Base interactions energy: -186.160 where: short stacking energy: -79.403 Base-Backbone interact. energy: -0.006 local terms energy: -82.463519 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -25.017 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -301.893031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.893031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.064852 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.253 local terms energy: -89.161130 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -298.880945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.880945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.036973 (E_RNA) where: Base-Base interactions energy: -204.746 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.065 local terms energy: -94.226384 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -28.652 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: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -292.266422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.266422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.395956 (E_RNA) where: Base-Base interactions energy: -202.537 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.085 local terms energy: -89.773518 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -25.982 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -285.991053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.991053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.239444 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.427 local terms energy: -84.127533 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -285.529557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.529557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.745274 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.231 local terms energy: -93.331472 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -279.725168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.725168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.824366 (E_RNA) where: Base-Base interactions energy: -195.182 where: short stacking energy: -84.697 Base-Backbone interact. energy: -0.061 local terms energy: -84.581681 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -23.085 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -286.039911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.039911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.158179 (E_RNA) where: Base-Base interactions energy: -198.410 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.001 local terms energy: -87.747312 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -273.981228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.981228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.986485 (E_RNA) where: Base-Base interactions energy: -184.413 where: short stacking energy: -74.897 Base-Backbone interact. energy: -0.572 local terms energy: -89.001416 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -24.336 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -266.563633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.563633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731148 (E_RNA) where: Base-Base interactions energy: -183.566 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.861 local terms energy: -82.303445 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -22.721 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -265.877705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.877705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.914609 (E_RNA) where: Base-Base interactions energy: -188.497 where: short stacking energy: -82.545 Base-Backbone interact. energy: -0.002 local terms energy: -77.415521 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -9.574 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -28.151 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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -300.129112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.313747 (E_RNA) where: Base-Base interactions energy: -208.490 where: short stacking energy: -91.485 Base-Backbone interact. energy: -0.000 local terms energy: -91.823481 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -25.447 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: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -296.302825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.302825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.390855 (E_RNA) where: Base-Base interactions energy: -200.535 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.004 local terms energy: -95.852552 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -25.791 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: 290 Temperature: 1.000000 Total energy: -288.202385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.202385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.345293 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.707 local terms energy: -91.980987 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -24.534 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -290.222499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.222499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.621002 (E_RNA) where: Base-Base interactions energy: -194.325 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.029 local terms energy: -96.267802 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -289.140820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.140820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.143903 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.055 local terms energy: -90.319027 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -29.023 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -282.494199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.494199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.760949 (E_RNA) where: Base-Base interactions energy: -194.359 where: short stacking energy: -82.774 Base-Backbone interact. energy: -0.062 local terms energy: -88.339282 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -271.631831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.631831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.740823 (E_RNA) where: Base-Base interactions energy: -194.575 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.277 local terms energy: -76.888957 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -271.438550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.438550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.945776 (E_RNA) where: Base-Base interactions energy: -190.351 where: short stacking energy: -77.173 Base-Backbone interact. energy: -0.353 local terms energy: -81.241319 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.507 (S_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: 290 Temperature: 1.300000 Total energy: -257.619390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.619390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.664698 (E_RNA) where: Base-Base interactions energy: -181.001 where: short stacking energy: -71.066 Base-Backbone interact. energy: -0.001 local terms energy: -76.662611 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -19.967 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -264.099689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.099689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.137174 (E_RNA) where: Base-Base interactions energy: -193.535 where: short stacking energy: -85.290 Base-Backbone interact. energy: 0.953 local terms energy: -71.554793 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -24.932 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -296.516984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.516984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.616893 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.007 local terms energy: -89.167433 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -24.859 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: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -292.479965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.479965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.660349 (E_RNA) where: Base-Base interactions energy: -208.572 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.082 local terms energy: -84.005886 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -296.120155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.120155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.120155 (E_RNA) where: Base-Base interactions energy: -200.620 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.001 local terms energy: -95.498534 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -285.255948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.255948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.269600 (E_RNA) where: Base-Base interactions energy: -194.498 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.050 local terms energy: -90.721996 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -281.051347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.051347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.195848 (E_RNA) where: Base-Base interactions energy: -192.864 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.005 local terms energy: -88.327036 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -275.641637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.641637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.648792 (E_RNA) where: Base-Base interactions energy: -195.442 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.026 local terms energy: -80.180413 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -277.932350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.932350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.206561 (E_RNA) where: Base-Base interactions energy: -196.514 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.002 local terms energy: -81.690184 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.274 (S_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: 291 Temperature: 1.250000 Total energy: -271.533664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.533664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.392299 (E_RNA) where: Base-Base interactions energy: -183.575 where: short stacking energy: -81.964 Base-Backbone interact. energy: -0.224 local terms energy: -88.592767 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.859 (S_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: 291 Temperature: 1.300000 Total energy: -266.667814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.667814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.148393 (E_RNA) where: Base-Base interactions energy: -178.261 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.100 local terms energy: -88.787425 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.481 (S_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: 291 Temperature: 1.350000 Total energy: -270.059792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.059792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.073133 (E_RNA) where: Base-Base interactions energy: -187.473 where: short stacking energy: -74.213 Base-Backbone interact. energy: -0.064 local terms energy: -82.536092 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -302.438017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.438017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.582475 (E_RNA) where: Base-Base interactions energy: -210.094 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.841 local terms energy: -91.647817 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -25.760 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -304.900335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.900335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.113466 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.704 local terms energy: -94.015858 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -27.477 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -289.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.528691 (E_RNA) where: Base-Base interactions energy: -195.822 where: short stacking energy: -82.899 Base-Backbone interact. energy: -0.109 local terms energy: -93.597410 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.462 (S_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: 292 Temperature: 1.050000 Total energy: -296.912156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.912156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.931122 (E_RNA) where: Base-Base interactions energy: -210.744 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.156 local terms energy: -86.031213 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -290.875647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.875647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.942071 (E_RNA) where: Base-Base interactions energy: -199.383 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.166 local terms energy: -91.393133 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -278.621390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.621390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.621390 (E_RNA) where: Base-Base interactions energy: -191.355 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.006 local terms energy: -87.260606 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -25.468 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -292.292265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.292265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.496174 (E_RNA) where: Base-Base interactions energy: -199.215 where: short stacking energy: -86.149 Base-Backbone interact. energy: -0.139 local terms energy: -93.141792 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -277.258203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.258203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.747974 (E_RNA) where: Base-Base interactions energy: -191.946 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.000 local terms energy: -85.801088 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.490 (S_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: 292 Temperature: 1.300000 Total energy: -270.035634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.035634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.138880 (E_RNA) where: Base-Base interactions energy: -188.375 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.009 local terms energy: -81.754980 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -261.980130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.980130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.246682 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -79.996 Base-Backbone interact. energy: 0.298 local terms energy: -72.571150 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -303.479965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.479965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.484509 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.002 local terms energy: -88.410266 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -24.991 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -300.491558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.491558 (E_RNA) where: Base-Base interactions energy: -201.854 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.575 local terms energy: -98.061705 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 1.000000 Total energy: -294.655136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.655136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.827459 (E_RNA) where: Base-Base interactions energy: -207.699 where: short stacking energy: -92.995 Base-Backbone interact. energy: -0.240 local terms energy: -86.889085 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -26.916 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -295.642434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.642434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.895142 (E_RNA) where: Base-Base interactions energy: -200.433 where: short stacking energy: -80.568 Base-Backbone interact. energy: -0.001 local terms energy: -95.460567 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -292.073786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.073786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.180930 (E_RNA) where: Base-Base interactions energy: -197.011 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.377 local terms energy: -94.793248 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -28.594 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -290.645064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.645064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.728881 (E_RNA) where: Base-Base interactions energy: -199.202 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.000 local terms energy: -91.526974 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -281.520187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.622705 (E_RNA) where: Base-Base interactions energy: -196.958 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.324 local terms energy: -84.341211 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -29.071 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -275.160164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.160164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.363797 (E_RNA) where: Base-Base interactions energy: -193.927 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.087 local terms energy: -81.349859 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -266.335597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.335597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968416 (E_RNA) where: Base-Base interactions energy: -179.527 where: short stacking energy: -74.320 Base-Backbone interact. energy: -0.002 local terms energy: -87.440199 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.633 (S_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: 293 Temperature: 1.350000 Total energy: -259.456280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.456280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.327582 (E_RNA) where: Base-Base interactions energy: -176.685 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.415 local terms energy: -83.227277 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.871 (S_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: 294 Temperature: 0.900000 Total energy: -299.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.374472 (E_RNA) where: Base-Base interactions energy: -199.803 where: short stacking energy: -83.573 Base-Backbone interact. energy: 0.098 local terms energy: -99.670095 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -298.300148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.300148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.466348 (E_RNA) where: Base-Base interactions energy: -209.020 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.085 local terms energy: -89.360921 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -301.252573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.252573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.453431 (E_RNA) where: Base-Base interactions energy: -204.414 where: short stacking energy: -88.957 Base-Backbone interact. energy: -0.001 local terms energy: -97.038638 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -26.358 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -289.546609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.546609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.578914 (E_RNA) where: Base-Base interactions energy: -199.724 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.324 local terms energy: -89.531009 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -25.743 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -294.255018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.255018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.640761 (E_RNA) where: Base-Base interactions energy: -198.001 where: short stacking energy: -93.399 Base-Backbone interact. energy: -0.001 local terms energy: -96.638844 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.386 (S_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: 294 Temperature: 1.150000 Total energy: -281.103486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.103486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.850354 (E_RNA) where: Base-Base interactions energy: -190.021 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.002 local terms energy: -91.827495 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.747 (S_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: 294 Temperature: 1.200000 Total energy: -279.123084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.123084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.505999 (E_RNA) where: Base-Base interactions energy: -194.623 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.087 local terms energy: -84.796618 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -282.971514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.971514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.051096 (E_RNA) where: Base-Base interactions energy: -193.049 where: short stacking energy: -78.808 Base-Backbone interact. energy: -0.008 local terms energy: -89.994486 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -275.240435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.240435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.502712 (E_RNA) where: Base-Base interactions energy: -199.396 where: short stacking energy: -88.387 Base-Backbone interact. energy: -0.053 local terms energy: -76.054334 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -267.585289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.585289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.859211 (E_RNA) where: Base-Base interactions energy: -195.647 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.003 local terms energy: -72.209641 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.274 (S_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: 295 Temperature: 0.900000 Total energy: -303.827401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.827401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.845183 (E_RNA) where: Base-Base interactions energy: -206.953 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.632 local terms energy: -96.260132 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -26.449 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: 295 Temperature: 0.950000 Total energy: -300.724216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.740382 (E_RNA) where: Base-Base interactions energy: -205.320 where: short stacking energy: -85.606 Base-Backbone interact. energy: -0.772 local terms energy: -94.648607 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -26.157 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: 295 Temperature: 1.000000 Total energy: -289.967594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.967594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.159127 (E_RNA) where: Base-Base interactions energy: -195.492 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.005 local terms energy: -94.661579 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -28.403 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -285.251594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.251594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393092 (E_RNA) where: Base-Base interactions energy: -192.895 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.025 local terms energy: -92.473564 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -25.572 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: 295 Temperature: 1.100000 Total energy: -285.855588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.855588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.037655 (E_RNA) where: Base-Base interactions energy: -196.198 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.052 local terms energy: -89.787593 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -283.970898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.970898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.133480 (E_RNA) where: Base-Base interactions energy: -193.779 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.006 local terms energy: -90.347661 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -284.302323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.302323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.468732 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.002 local terms energy: -91.060059 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -275.089268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.089268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.531348 (E_RNA) where: Base-Base interactions energy: -184.464 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.103 local terms energy: -90.964356 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.442 (S_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: 295 Temperature: 1.300000 Total energy: -270.783751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.783751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.931590 (E_RNA) where: Base-Base interactions energy: -181.188 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.663 local terms energy: -89.080536 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -23.085 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: 295 Temperature: 1.350000 Total energy: -263.928495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.928495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.161229 (E_RNA) where: Base-Base interactions energy: -187.184 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.611 local terms energy: -76.365545 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -303.772011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.772011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.818396 (E_RNA) where: Base-Base interactions energy: -211.386 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.577 local terms energy: -91.855694 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -297.427082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.427082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.779891 (E_RNA) where: Base-Base interactions energy: -205.312 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.280 local terms energy: -92.187630 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -293.243933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.243933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.451000 (E_RNA) where: Base-Base interactions energy: -197.839 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.004 local terms energy: -95.608182 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -292.089958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.089958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.198802 (E_RNA) where: Base-Base interactions energy: -203.348 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.614 local terms energy: -88.236752 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -26.482 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -287.611303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.611303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762667 (E_RNA) where: Base-Base interactions energy: -195.134 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.001 local terms energy: -92.627890 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -286.012784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.012784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.426402 (E_RNA) where: Base-Base interactions energy: -195.880 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.295 local terms energy: -90.251328 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.414 (S_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: 296 Temperature: 1.200000 Total energy: -283.855772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.855772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.018659 (E_RNA) where: Base-Base interactions energy: -193.275 where: short stacking energy: -76.222 Base-Backbone interact. energy: -0.010 local terms energy: -90.733184 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -274.599181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.599181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.812399 (E_RNA) where: Base-Base interactions energy: -181.143 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.582 local terms energy: -93.087430 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -25.482 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -272.725799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.725799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.161056 (E_RNA) where: Base-Base interactions energy: -183.960 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.471 local terms energy: -88.730511 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.435 (S_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: 296 Temperature: 1.350000 Total energy: -270.118805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.141578 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.741 local terms energy: -80.690068 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -23.908 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -302.647127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.647127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.951565 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -81.031 Base-Backbone interact. energy: -1.016 local terms energy: -98.222460 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -297.612256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.612256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.755673 (E_RNA) where: Base-Base interactions energy: -201.851 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.001 local terms energy: -95.903432 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -23.631 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: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -294.187874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.187874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.293426 (E_RNA) where: Base-Base interactions energy: -205.569 where: short stacking energy: -86.641 Base-Backbone interact. energy: -0.005 local terms energy: -88.719942 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -28.458 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -298.596335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.596335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.637715 (E_RNA) where: Base-Base interactions energy: -202.897 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.779 local terms energy: -94.961425 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -287.424426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.496726 (E_RNA) where: Base-Base interactions energy: -201.931 where: short stacking energy: -85.684 Base-Backbone interact. energy: -0.797 local terms energy: -84.769156 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -293.686840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.686840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.701682 (E_RNA) where: Base-Base interactions energy: -199.924 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.142 local terms energy: -93.635484 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -270.403184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.819426 (E_RNA) where: Base-Base interactions energy: -183.994 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.002 local terms energy: -86.823207 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.416 (S_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: 297 Temperature: 1.250000 Total energy: -267.544109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.544109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.859583 (E_RNA) where: Base-Base interactions energy: -186.684 where: short stacking energy: -81.112 Base-Backbone interact. energy: -0.002 local terms energy: -81.173457 where: bonds (distance) C4'-P energy: -6.466 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -277.491377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.491377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.698006 (E_RNA) where: Base-Base interactions energy: -187.555 where: short stacking energy: -84.674 Base-Backbone interact. energy: 1.158 local terms energy: -91.300642 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -262.777294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.777294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.171199 (E_RNA) where: Base-Base interactions energy: -185.336 where: short stacking energy: -79.665 Base-Backbone interact. energy: 2.022 local terms energy: -79.857390 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.394 (S_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: 298 Temperature: 0.900000 Total energy: -306.669171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.669171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.903610 (E_RNA) where: Base-Base interactions energy: -208.106 where: short stacking energy: -94.551 Base-Backbone interact. energy: -0.101 local terms energy: -98.696683 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -304.204570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.384622 (E_RNA) where: Base-Base interactions energy: -212.457 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.099 local terms energy: -91.828609 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -297.636121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.636121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.792862 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -91.445 Base-Backbone interact. energy: -0.156 local terms energy: -96.920302 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -27.374 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -285.286478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.286478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.636630 (E_RNA) where: Base-Base interactions energy: -196.597 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.065 local terms energy: -88.974834 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.350 (S_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: 298 Temperature: 1.100000 Total energy: -286.868883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.868883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.993635 (E_RNA) where: Base-Base interactions energy: -194.863 where: short stacking energy: -82.263 Base-Backbone interact. energy: -0.175 local terms energy: -91.955901 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -276.559724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.559724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.812040 (E_RNA) where: Base-Base interactions energy: -191.151 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.211 local terms energy: -85.449649 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -265.768568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.768568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.837679 (E_RNA) where: Base-Base interactions energy: -195.663 where: short stacking energy: -82.697 Base-Backbone interact. energy: 0.514 local terms energy: -70.687750 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -26.746 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -264.465219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.465219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.712629 (E_RNA) where: Base-Base interactions energy: -180.691 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.815 local terms energy: -83.207035 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -274.324229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.324229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.281359 (E_RNA) where: Base-Base interactions energy: -183.452 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.102 local terms energy: -91.726980 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.957 (S_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: 298 Temperature: 1.350000 Total energy: -271.868554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.868554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.221485 (E_RNA) where: Base-Base interactions energy: -188.510 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.394 local terms energy: -83.316851 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -303.418065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.541952 (E_RNA) where: Base-Base interactions energy: -205.851 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.323 local terms energy: -97.367987 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -29.174 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -294.390195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.390195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.508820 (E_RNA) where: Base-Base interactions energy: -200.235 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.000 local terms energy: -94.273127 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -26.044 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: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -291.300781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.300781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.484833 (E_RNA) where: Base-Base interactions energy: -201.470 where: short stacking energy: -85.380 Base-Backbone interact. energy: -0.013 local terms energy: -90.002205 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -288.786463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.786463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.954064 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.013 local terms energy: -89.535957 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -24.503 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -292.123777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.123777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.185919 (E_RNA) where: Base-Base interactions energy: -201.984 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.039 local terms energy: -90.163158 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -295.164364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.164364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.199530 (E_RNA) where: Base-Base interactions energy: -206.963 where: short stacking energy: -85.919 Base-Backbone interact. energy: -0.102 local terms energy: -88.133885 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -26.975 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: 299 Temperature: 1.200000 Total energy: -268.636382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.636382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.916308 (E_RNA) where: Base-Base interactions energy: -179.830 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.611 local terms energy: -88.475232 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -272.076657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.076657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.871924 (E_RNA) where: Base-Base interactions energy: -192.283 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.004 local terms energy: -80.584732 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.795 (S_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: 299 Temperature: 1.300000 Total energy: -262.027511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.027511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.440176 (E_RNA) where: Base-Base interactions energy: -184.927 where: short stacking energy: -76.576 Base-Backbone interact. energy: 1.137 local terms energy: -78.649708 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.413 (S_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: 299 Temperature: 1.350000 Total energy: -245.763295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.763295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.198862 (E_RNA) where: Base-Base interactions energy: -174.354 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.081 local terms energy: -71.763091 where: bonds (distance) C4'-P energy: -8.893 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -301.452173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.452173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.585111 (E_RNA) where: Base-Base interactions energy: -208.499 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.000 local terms energy: -93.085997 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -23.911 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -298.970530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.986540 (E_RNA) where: Base-Base interactions energy: -208.212 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.004 local terms energy: -90.770989 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -26.312 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -297.996005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.996005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067073 (E_RNA) where: Base-Base interactions energy: -203.375 where: short stacking energy: -82.839 Base-Backbone interact. energy: -0.193 local terms energy: -94.499741 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -289.420582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.420582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.472371 (E_RNA) where: Base-Base interactions energy: -205.397 where: short stacking energy: -89.409 Base-Backbone interact. energy: -0.009 local terms energy: -84.066890 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -286.631224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.631224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.962887 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.004 local terms energy: -95.244845 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.332 (S_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: 300 Temperature: 1.150000 Total energy: -277.105676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.105676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.272028 (E_RNA) where: Base-Base interactions energy: -196.778 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.338 local terms energy: -80.155630 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -278.598274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.598274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779581 (E_RNA) where: Base-Base interactions energy: -189.597 where: short stacking energy: -80.613 Base-Backbone interact. energy: 0.401 local terms energy: -89.583886 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -26.946 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -270.941133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.941133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.733895 (E_RNA) where: Base-Base interactions energy: -184.688 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.257 local terms energy: -86.789031 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.793 (S_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: 300 Temperature: 1.300000 Total energy: -271.340771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.340771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.460404 (E_RNA) where: Base-Base interactions energy: -183.382 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.056 local terms energy: -88.022357 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -257.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.237294 (E_RNA) where: Base-Base interactions energy: -180.171 where: short stacking energy: -75.035 Base-Backbone interact. energy: -0.026 local terms energy: -78.039623 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -301.032634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.032634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.061345 (E_RNA) where: Base-Base interactions energy: -205.458 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.056 local terms energy: -95.547558 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -299.257049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.257049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.474735 (E_RNA) where: Base-Base interactions energy: -208.668 where: short stacking energy: -89.270 Base-Backbone interact. energy: -0.001 local terms energy: -90.805445 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -293.097059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.097059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.102844 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.002 local terms energy: -95.314466 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -27.572 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: 301 Temperature: 1.050000 Total energy: -287.953141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.953141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.337560 (E_RNA) where: Base-Base interactions energy: -197.137 where: short stacking energy: -81.372 Base-Backbone interact. energy: 0.552 local terms energy: -91.752431 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -281.930788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.930788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.972117 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.036 local terms energy: -80.400236 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -286.427041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.427041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.617391 (E_RNA) where: Base-Base interactions energy: -201.620 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.001 local terms energy: -84.996002 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -25.126 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: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -258.094523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.094523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382331 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -64.888 Base-Backbone interact. energy: -0.020 local terms energy: -87.004497 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -282.518355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.518355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.702697 (E_RNA) where: Base-Base interactions energy: -199.098 where: short stacking energy: -89.231 Base-Backbone interact. energy: -0.299 local terms energy: -83.305181 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -277.355572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.355572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.438479 (E_RNA) where: Base-Base interactions energy: -193.057 where: short stacking energy: -78.417 Base-Backbone interact. energy: -0.056 local terms energy: -84.325686 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -25.548 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -253.538286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.538286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.093720 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.029 local terms energy: -79.908277 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.555 (S_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: 302 Temperature: 0.900000 Total energy: -299.544931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.544931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.695383 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.100 local terms energy: -93.137118 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -296.508042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.508042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.659038 (E_RNA) where: Base-Base interactions energy: -197.971 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.085 local terms energy: -98.602445 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -27.241 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -292.074327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.074327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.479251 (E_RNA) where: Base-Base interactions energy: -198.468 where: short stacking energy: -84.397 Base-Backbone interact. energy: -0.193 local terms energy: -93.818728 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.405 (S_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: 302 Temperature: 1.050000 Total energy: -291.433220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.433220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.502023 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.080 local terms energy: -87.312222 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -284.166659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.166659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.307697 (E_RNA) where: Base-Base interactions energy: -195.559 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.577 local terms energy: -88.171198 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -27.278 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -277.340123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.340123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.632663 (E_RNA) where: Base-Base interactions energy: -190.085 where: short stacking energy: -80.897 Base-Backbone interact. energy: -0.011 local terms energy: -87.536491 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.293 (S_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: 302 Temperature: 1.200000 Total energy: -282.426264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.426264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.689985 (E_RNA) where: Base-Base interactions energy: -197.462 where: short stacking energy: -85.799 Base-Backbone interact. energy: -0.004 local terms energy: -85.224461 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -274.141173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.141173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.199790 (E_RNA) where: Base-Base interactions energy: -189.551 where: short stacking energy: -73.711 Base-Backbone interact. energy: 0.302 local terms energy: -84.951038 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -23.243 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -270.313043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.313043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.597863 (E_RNA) where: Base-Base interactions energy: -182.269 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.034 local terms energy: -88.294402 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -268.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.133077 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.021 local terms energy: -87.300413 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -299.100004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.100004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.217191 (E_RNA) where: Base-Base interactions energy: -204.828 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.119 local terms energy: -94.269500 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -298.186658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.186658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.273668 (E_RNA) where: Base-Base interactions energy: -201.012 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.122 local terms energy: -97.139696 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -28.341 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -293.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.576715 (E_RNA) where: Base-Base interactions energy: -205.588 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.003 local terms energy: -87.985455 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -286.919469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.919469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.242270 (E_RNA) where: Base-Base interactions energy: -195.275 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.047 local terms energy: -91.920668 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -28.673 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -284.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.112429 (E_RNA) where: Base-Base interactions energy: -193.004 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.001 local terms energy: -92.106820 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.580 (S_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: 303 Temperature: 1.150000 Total energy: -280.886725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.886725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.936844 (E_RNA) where: Base-Base interactions energy: -198.027 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.063 local terms energy: -82.845884 where: bonds (distance) C4'-P energy: -8.187 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -23.813 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -274.959066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.959066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.330267 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.016 local terms energy: -81.946528 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.371 (S_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: 303 Temperature: 1.250000 Total energy: -272.290217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.290217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.368752 (E_RNA) where: Base-Base interactions energy: -191.173 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.017 local terms energy: -81.178962 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -23.573 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -265.749410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.749410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.942856 (E_RNA) where: Base-Base interactions energy: -182.018 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.002 local terms energy: -83.922866 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -268.583847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.583847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.107546 (E_RNA) where: Base-Base interactions energy: -184.824 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.095 local terms energy: -84.188963 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -23.919 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -305.369970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.412155 (E_RNA) where: Base-Base interactions energy: -210.204 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.008 local terms energy: -95.199874 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -302.845776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.845776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.845776 (E_RNA) where: Base-Base interactions energy: -208.554 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.006 local terms energy: -94.285200 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 1.000000 Total energy: -295.488316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.521615 (E_RNA) where: Base-Base interactions energy: -201.022 where: short stacking energy: -86.286 Base-Backbone interact. energy: -0.002 local terms energy: -94.497797 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -295.569534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.569534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.689746 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -88.113 Base-Backbone interact. energy: -0.036 local terms energy: -94.972128 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -289.200001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.200001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.209451 (E_RNA) where: Base-Base interactions energy: -201.345 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.002 local terms energy: -87.862237 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -24.543 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -285.485047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.485047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.560360 (E_RNA) where: Base-Base interactions energy: -202.209 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.239 local terms energy: -83.112345 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -24.943 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -280.385187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.385187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523301 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.045 local terms energy: -87.133166 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -269.694723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.694723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.184891 (E_RNA) where: Base-Base interactions energy: -196.543 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.002 local terms energy: -73.639913 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -9.182 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.490 (S_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: 304 Temperature: 1.300000 Total energy: -270.702044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.702044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.037074 (E_RNA) where: Base-Base interactions energy: -186.695 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.014 local terms energy: -84.328240 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.335 (S_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: 304 Temperature: 1.350000 Total energy: -259.348439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.348439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.681839 (E_RNA) where: Base-Base interactions energy: -177.496 where: short stacking energy: -76.599 Base-Backbone interact. energy: -0.056 local terms energy: -82.129608 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -304.131918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.131918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.179652 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.007 local terms energy: -95.871891 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -297.031391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.031391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.159676 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.001 local terms energy: -97.110623 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -24.782 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -295.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.023950 (E_RNA) where: Base-Base interactions energy: -202.930 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.110 local terms energy: -92.983800 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -26.749 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: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -292.594162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.594162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.768441 (E_RNA) where: Base-Base interactions energy: -202.123 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.009 local terms energy: -90.636544 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -22.983 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -288.606994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.606994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.667063 (E_RNA) where: Base-Base interactions energy: -204.896 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.029 local terms energy: -83.742258 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -25.805 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -279.592099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.592099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.794759 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.192 local terms energy: -87.114202 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -279.541984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.541984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.077344 (E_RNA) where: Base-Base interactions energy: -191.013 where: short stacking energy: -83.821 Base-Backbone interact. energy: -1.256 local terms energy: -87.808027 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.535 (S_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: 305 Temperature: 1.250000 Total energy: -271.199828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.361212 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -85.408 Base-Backbone interact. energy: -0.037 local terms energy: -77.553828 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -264.089445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.307850 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -81.239 Base-Backbone interact. energy: -0.041 local terms energy: -74.465145 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -243.325032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.325032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.726936 (E_RNA) where: Base-Base interactions energy: -170.336 where: short stacking energy: -67.447 Base-Backbone interact. energy: -0.179 local terms energy: -73.212067 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.402 (S_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: 306 Temperature: 0.900000 Total energy: -304.535769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.535769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.583165 (E_RNA) where: Base-Base interactions energy: -205.543 where: short stacking energy: -85.762 Base-Backbone interact. energy: -0.146 local terms energy: -98.893918 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -299.424899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.424899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.651948 (E_RNA) where: Base-Base interactions energy: -203.267 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.041 local terms energy: -96.343715 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -289.736669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.736669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.749824 (E_RNA) where: Base-Base interactions energy: -204.629 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.023 local terms energy: -85.098340 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -25.687 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -295.755020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.755020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.997224 (E_RNA) where: Base-Base interactions energy: -202.287 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.003 local terms energy: -93.706387 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -288.544555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.544555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.777211 (E_RNA) where: Base-Base interactions energy: -197.863 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.058 local terms energy: -90.856081 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -276.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.977313 (E_RNA) where: Base-Base interactions energy: -197.280 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.002 local terms energy: -79.695405 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -282.846615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.846615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.987157 (E_RNA) where: Base-Base interactions energy: -190.124 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.191 local terms energy: -92.671959 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -27.852 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -270.703772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.703772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.041274 (E_RNA) where: Base-Base interactions energy: -186.350 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.241 local terms energy: -84.450270 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.338 (S_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: 306 Temperature: 1.300000 Total energy: -271.828981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.105636 (E_RNA) where: Base-Base interactions energy: -190.721 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.014 local terms energy: -81.370715 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.277 (S_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: 306 Temperature: 1.350000 Total energy: -245.381379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.695171 (E_RNA) where: Base-Base interactions energy: -172.936 where: short stacking energy: -70.069 Base-Backbone interact. energy: -0.311 local terms energy: -72.447848 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -311.582757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.582757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.640094 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.127 local terms energy: -100.350435 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -300.849925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.849925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.933646 (E_RNA) where: Base-Base interactions energy: -200.066 where: short stacking energy: -87.956 Base-Backbone interact. energy: -0.081 local terms energy: -100.786022 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -28.886 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -293.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.841437 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -86.488 Base-Backbone interact. energy: -0.068 local terms energy: -87.854707 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -291.800947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.800947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.903637 (E_RNA) where: Base-Base interactions energy: -199.179 where: short stacking energy: -83.633 Base-Backbone interact. energy: -0.001 local terms energy: -92.723387 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -281.330067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.330067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459049 (E_RNA) where: Base-Base interactions energy: -197.709 where: short stacking energy: -82.015 Base-Backbone interact. energy: -0.001 local terms energy: -83.749198 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -24.181 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -275.196618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.196618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.093284 (E_RNA) where: Base-Base interactions energy: -193.538 where: short stacking energy: -87.976 Base-Backbone interact. energy: -0.157 local terms energy: -82.398042 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.897 (S_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: 307 Temperature: 1.200000 Total energy: -277.577401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.577401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799911 (E_RNA) where: Base-Base interactions energy: -190.946 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.044 local terms energy: -86.810091 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -266.921902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.921902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.091821 (E_RNA) where: Base-Base interactions energy: -180.125 where: short stacking energy: -74.810 Base-Backbone interact. energy: -0.003 local terms energy: -86.963879 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -268.288179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.524754 (E_RNA) where: Base-Base interactions energy: -188.929 where: short stacking energy: -76.934 Base-Backbone interact. energy: 1.269 local terms energy: -80.864849 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.237 (S_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: 307 Temperature: 1.350000 Total energy: -258.665647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.665647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.092795 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.007 local terms energy: -78.366647 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.427 (S_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: 308 Temperature: 0.900000 Total energy: -304.417412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.417412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441478 (E_RNA) where: Base-Base interactions energy: -211.799 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.113 local terms energy: -92.529636 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -301.075243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.075243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.227483 (E_RNA) where: Base-Base interactions energy: -200.916 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.159 local terms energy: -100.151987 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -303.208353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.208353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.561278 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.003 local terms energy: -96.937432 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -288.344698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.344698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.561228 (E_RNA) where: Base-Base interactions energy: -199.896 where: short stacking energy: -84.573 Base-Backbone interact. energy: -0.292 local terms energy: -88.373265 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -24.944 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -287.659210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.659210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.690171 (E_RNA) where: Base-Base interactions energy: -201.298 where: short stacking energy: -83.713 Base-Backbone interact. energy: -0.803 local terms energy: -85.589652 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -279.382510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.382510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.547244 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.002 local terms energy: -83.749899 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -27.070 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -279.349724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.349724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.556155 (E_RNA) where: Base-Base interactions energy: -191.111 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.397 local terms energy: -88.048695 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -27.228 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: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -268.187528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.357332 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.910 local terms energy: -80.977162 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -274.556986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.556986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.714391 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.292 local terms energy: -85.738208 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -20.536 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: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -212.274654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.274654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.471506 (E_RNA) where: Base-Base interactions energy: -157.646 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.187 local terms energy: -61.638312 where: bonds (distance) C4'-P energy: -7.241 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -299.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.551869 (E_RNA) where: Base-Base interactions energy: -211.695 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.313 local terms energy: -87.544646 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -302.505535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.505535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.552205 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.119 local terms energy: -95.432394 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -294.901514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.901514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.071759 (E_RNA) where: Base-Base interactions energy: -202.402 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.005 local terms energy: -92.664731 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -293.766994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.766994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.783842 (E_RNA) where: Base-Base interactions energy: -197.648 where: short stacking energy: -84.469 Base-Backbone interact. energy: -0.009 local terms energy: -96.126439 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -282.890749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.890749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.442398 (E_RNA) where: Base-Base interactions energy: -197.100 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.564 local terms energy: -85.778549 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.552 (S_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: 309 Temperature: 1.150000 Total energy: -282.371895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.371895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.590743 (E_RNA) where: Base-Base interactions energy: -195.597 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.099 local terms energy: -86.895185 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.219 (S_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: 309 Temperature: 1.200000 Total energy: -279.085403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.085403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.301145 (E_RNA) where: Base-Base interactions energy: -195.751 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.110 local terms energy: -83.439756 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -276.874618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.874618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.980767 (E_RNA) where: Base-Base interactions energy: -193.987 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.009 local terms energy: -82.985314 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -264.404311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.404311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.621451 (E_RNA) where: Base-Base interactions energy: -192.075 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.312 local terms energy: -72.233803 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -24.683 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -274.146831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.146831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.533886 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.629 local terms energy: -82.948818 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.387 (S_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: 310 Temperature: 0.900000 Total energy: -307.182310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.182310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.255345 (E_RNA) where: Base-Base interactions energy: -206.900 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.137 local terms energy: -100.218255 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -28.845 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -296.893227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.893227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.115337 (E_RNA) where: Base-Base interactions energy: -202.467 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.562 local terms energy: -94.086536 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -27.085 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -296.615748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.615748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.676986 (E_RNA) where: Base-Base interactions energy: -211.397 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.000 local terms energy: -85.280001 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -289.999357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.999357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.110208 (E_RNA) where: Base-Base interactions energy: -195.153 where: short stacking energy: -87.522 Base-Backbone interact. energy: -0.294 local terms energy: -94.663754 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -24.956 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -285.260436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.260436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.424465 (E_RNA) where: Base-Base interactions energy: -196.685 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.113 local terms energy: -88.627335 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -24.825 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -282.774485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.774485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.979484 (E_RNA) where: Base-Base interactions energy: -192.901 where: short stacking energy: -83.004 Base-Backbone interact. energy: -0.307 local terms energy: -89.771059 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -285.683044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.683044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.703906 (E_RNA) where: Base-Base interactions energy: -202.245 where: short stacking energy: -81.570 Base-Backbone interact. energy: -0.722 local terms energy: -82.736628 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -277.343414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.343414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.618472 (E_RNA) where: Base-Base interactions energy: -183.766 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.872 local terms energy: -92.980547 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.275 (S_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: 310 Temperature: 1.300000 Total energy: -264.155506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.155506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.366491 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.771 local terms energy: -77.917230 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -25.198 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -231.632457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.632457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.465156 (E_RNA) where: Base-Base interactions energy: -156.988 where: short stacking energy: -62.316 Base-Backbone interact. energy: -0.151 local terms energy: -77.326060 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 2.833 (S_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: 311 Temperature: 0.900000 Total energy: -300.066740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.066740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.109181 (E_RNA) where: Base-Base interactions energy: -207.323 where: short stacking energy: -89.880 Base-Backbone interact. energy: -0.010 local terms energy: -92.776508 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -300.701904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.138970 (E_RNA) where: Base-Base interactions energy: -202.817 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.103 local terms energy: -98.219430 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.437 (S_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: 311 Temperature: 1.000000 Total energy: -299.711534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.711534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824120 (E_RNA) where: Base-Base interactions energy: -206.111 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.006 local terms energy: -93.707474 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -26.659 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: 311 Temperature: 1.050000 Total energy: -287.831813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.831813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.031940 (E_RNA) where: Base-Base interactions energy: -198.052 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.832 local terms energy: -89.148214 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.200 (S_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: 311 Temperature: 1.100000 Total energy: -287.642498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.642498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.669694 (E_RNA) where: Base-Base interactions energy: -196.360 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.042 local terms energy: -91.267555 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -29.750 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -292.339976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.339976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.564173 (E_RNA) where: Base-Base interactions energy: -205.765 where: short stacking energy: -90.490 Base-Backbone interact. energy: -0.150 local terms energy: -86.649054 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -26.383 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -276.048662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.048662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.173746 (E_RNA) where: Base-Base interactions energy: -184.823 where: short stacking energy: -77.299 Base-Backbone interact. energy: -0.007 local terms energy: -91.343562 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -280.126691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.126691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.311749 (E_RNA) where: Base-Base interactions energy: -188.363 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.000 local terms energy: -91.948906 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -22.957 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -266.775061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.775061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.879842 (E_RNA) where: Base-Base interactions energy: -183.585 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.241 local terms energy: -83.054060 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -260.613832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.771262 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -74.854 Base-Backbone interact. energy: -0.002 local terms energy: -76.519577 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -9.128 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -298.045136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102766 (E_RNA) where: Base-Base interactions energy: -207.780 where: short stacking energy: -88.965 Base-Backbone interact. energy: -0.000 local terms energy: -90.322329 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -24.177 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -297.164886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.164886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.178561 (E_RNA) where: Base-Base interactions energy: -203.751 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.098 local terms energy: -93.329607 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -28.613 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -292.435547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.435547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.750368 (E_RNA) where: Base-Base interactions energy: -204.515 where: short stacking energy: -89.453 Base-Backbone interact. energy: -0.061 local terms energy: -88.174711 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -290.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.483035 (E_RNA) where: Base-Base interactions energy: -207.097 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.005 local terms energy: -83.380856 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -27.632 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -291.199052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.199052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.593364 (E_RNA) where: Base-Base interactions energy: -195.217 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.002 local terms energy: -96.374341 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.394 (S_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: 312 Temperature: 1.150000 Total energy: -285.673627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.673627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.701872 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.109 local terms energy: -88.607948 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -277.771517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.771517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.884729 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -84.171 Base-Backbone interact. energy: -0.002 local terms energy: -85.679249 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -272.904672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.904672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.315422 (E_RNA) where: Base-Base interactions energy: -193.098 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.015 local terms energy: -80.201967 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.411 (S_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: 312 Temperature: 1.300000 Total energy: -279.565899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.565899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.675134 (E_RNA) where: Base-Base interactions energy: -195.293 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.646 local terms energy: -83.736169 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -26.242 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -257.116012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.116012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.538557 (E_RNA) where: Base-Base interactions energy: -171.983 where: short stacking energy: -70.556 Base-Backbone interact. energy: -0.305 local terms energy: -85.250454 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.423 (S_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: 313 Temperature: 0.900000 Total energy: -299.578895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.578895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.605676 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -91.852 Base-Backbone interact. energy: -0.348 local terms energy: -87.621920 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -298.547415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.547415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.951982 (E_RNA) where: Base-Base interactions energy: -206.712 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.008 local terms energy: -92.232206 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.405 (S_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: 313 Temperature: 1.000000 Total energy: -296.536473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.536473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.615806 (E_RNA) where: Base-Base interactions energy: -202.484 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.086 local terms energy: -94.045894 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -287.603827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.603827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.648804 (E_RNA) where: Base-Base interactions energy: -201.528 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.042 local terms energy: -86.078616 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -289.024110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.024110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.077663 (E_RNA) where: Base-Base interactions energy: -204.388 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.006 local terms energy: -84.683601 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -280.232577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.574650 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -84.898 Base-Backbone interact. energy: 0.291 local terms energy: -77.434337 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.342 (S_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: 313 Temperature: 1.200000 Total energy: -282.358806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.358806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.423006 (E_RNA) where: Base-Base interactions energy: -198.434 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.447 local terms energy: -83.541335 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -278.182876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.182876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.585530 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.105 local terms energy: -79.767135 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.403 (S_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: 313 Temperature: 1.300000 Total energy: -260.555433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.555433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.192613 (E_RNA) where: Base-Base interactions energy: -184.014 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.208 local terms energy: -76.970569 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.637 (S_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: 313 Temperature: 1.350000 Total energy: -232.517442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.517442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.082229 (E_RNA) where: Base-Base interactions energy: -161.338 where: short stacking energy: -68.807 Base-Backbone interact. energy: -1.129 local terms energy: -70.615597 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.565 (S_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: 314 Temperature: 0.900000 Total energy: -297.558408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.558408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.702873 (E_RNA) where: Base-Base interactions energy: -201.149 where: short stacking energy: -93.690 Base-Backbone interact. energy: -0.000 local terms energy: -96.553903 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -26.774 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: 314 Temperature: 0.950000 Total energy: -292.412328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.412328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.711633 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.016 local terms energy: -89.924102 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -296.601173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.601173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.149668 (E_RNA) where: Base-Base interactions energy: -198.539 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.109 local terms energy: -98.502178 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.548 (S_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: 314 Temperature: 1.050000 Total energy: -286.650026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.650026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.722221 (E_RNA) where: Base-Base interactions energy: -200.848 where: short stacking energy: -84.477 Base-Backbone interact. energy: -0.077 local terms energy: -85.797438 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -25.096 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -287.687503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.687503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.817350 (E_RNA) where: Base-Base interactions energy: -202.073 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.099 local terms energy: -85.645385 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.050 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -285.827479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.827479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.003401 (E_RNA) where: Base-Base interactions energy: -191.369 where: short stacking energy: -75.728 Base-Backbone interact. energy: -0.085 local terms energy: -94.548575 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -277.297429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.297429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.577086 (E_RNA) where: Base-Base interactions energy: -196.955 where: short stacking energy: -87.983 Base-Backbone interact. energy: -0.085 local terms energy: -80.537693 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -276.280362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.280362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.446414 (E_RNA) where: Base-Base interactions energy: -190.220 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.850 local terms energy: -85.376064 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -257.387204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.387204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.537085 (E_RNA) where: Base-Base interactions energy: -184.085 where: short stacking energy: -76.480 Base-Backbone interact. energy: -0.349 local terms energy: -73.102420 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -264.868474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.868474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.418295 (E_RNA) where: Base-Base interactions energy: -179.469 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.006 local terms energy: -85.943889 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.550 (S_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: 315 Temperature: 0.900000 Total energy: -302.725092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.725092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.816942 (E_RNA) where: Base-Base interactions energy: -209.061 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.015 local terms energy: -93.741707 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -294.142795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.142795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.599325 (E_RNA) where: Base-Base interactions energy: -199.155 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.008 local terms energy: -95.436188 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -293.823589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.915640 (E_RNA) where: Base-Base interactions energy: -201.638 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.003 local terms energy: -92.274884 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -292.219035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.219035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.236735 (E_RNA) where: Base-Base interactions energy: -202.578 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.064 local terms energy: -89.594672 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -26.934 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -285.392586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.392586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.494075 (E_RNA) where: Base-Base interactions energy: -197.055 where: short stacking energy: -85.344 Base-Backbone interact. energy: 0.468 local terms energy: -88.906349 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -273.085820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.085820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.282711 (E_RNA) where: Base-Base interactions energy: -193.945 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.076 local terms energy: -79.261313 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -279.776151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.831834 (E_RNA) where: Base-Base interactions energy: -194.838 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.000 local terms energy: -84.993334 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -269.020074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.020074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479598 (E_RNA) where: Base-Base interactions energy: -181.463 where: short stacking energy: -77.227 Base-Backbone interact. energy: -0.001 local terms energy: -88.015911 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.460 (S_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: 315 Temperature: 1.300000 Total energy: -266.277573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.277573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.914563 (E_RNA) where: Base-Base interactions energy: -179.050 where: short stacking energy: -81.745 Base-Backbone interact. energy: -0.215 local terms energy: -87.649286 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.637 (S_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: 315 Temperature: 1.350000 Total energy: -257.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.217257 (E_RNA) where: Base-Base interactions energy: -180.128 where: short stacking energy: -79.916 Base-Backbone interact. energy: 0.228 local terms energy: -77.317697 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -24.420 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -304.691832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.691832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.987758 (E_RNA) where: Base-Base interactions energy: -210.649 where: short stacking energy: -92.866 Base-Backbone interact. energy: -0.156 local terms energy: -94.182761 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -27.485 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: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -296.794433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.794433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.280676 (E_RNA) where: Base-Base interactions energy: -197.355 where: short stacking energy: -85.692 Base-Backbone interact. energy: 0.460 local terms energy: -100.386054 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.486 (S_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: 316 Temperature: 1.000000 Total energy: -294.676304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.676304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.797278 (E_RNA) where: Base-Base interactions energy: -204.508 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.006 local terms energy: -90.283416 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -290.789808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.789808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.824600 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.828 local terms energy: -82.126516 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -27.685 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -289.441140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.441140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.693067 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.424 local terms energy: -93.682829 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -27.207 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -286.201506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.201506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293976 (E_RNA) where: Base-Base interactions energy: -202.373 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.039 local terms energy: -83.881865 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -282.553832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.553832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.650781 (E_RNA) where: Base-Base interactions energy: -195.099 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.003 local terms energy: -87.548739 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -27.332 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -273.477161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.477161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.827560 (E_RNA) where: Base-Base interactions energy: -191.122 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.089 local terms energy: -82.615869 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.350 (S_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: 316 Temperature: 1.300000 Total energy: -277.893271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.893271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.080354 (E_RNA) where: Base-Base interactions energy: -186.214 where: short stacking energy: -83.354 Base-Backbone interact. energy: -0.448 local terms energy: -91.418048 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -264.746143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.746143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.197660 (E_RNA) where: Base-Base interactions energy: -185.030 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.001 local terms energy: -80.167017 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -306.152455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.152455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.152455 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.229 local terms energy: -88.166608 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -28.168 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -296.005536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.005536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.197869 (E_RNA) where: Base-Base interactions energy: -202.195 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.413 local terms energy: -93.589807 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -24.869 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -292.970014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.970014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.078838 (E_RNA) where: Base-Base interactions energy: -201.443 where: short stacking energy: -89.257 Base-Backbone interact. energy: -0.002 local terms energy: -91.633510 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -24.241 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: 317 Temperature: 1.050000 Total energy: -287.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.853873 (E_RNA) where: Base-Base interactions energy: -197.414 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.001 local terms energy: -90.439413 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.210 (S_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: 317 Temperature: 1.100000 Total energy: -289.125435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.125435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.239000 (E_RNA) where: Base-Base interactions energy: -195.337 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.018 local terms energy: -93.883583 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -281.264318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.264318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.446584 (E_RNA) where: Base-Base interactions energy: -196.027 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.028 local terms energy: -85.391414 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -274.986047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.136541 (E_RNA) where: Base-Base interactions energy: -183.929 where: short stacking energy: -78.114 Base-Backbone interact. energy: 0.085 local terms energy: -91.292191 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -269.626748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.626748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.364702 (E_RNA) where: Base-Base interactions energy: -188.126 where: short stacking energy: -82.100 Base-Backbone interact. energy: 0.895 local terms energy: -83.133599 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.738 (S_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: 317 Temperature: 1.300000 Total energy: -266.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.712009 (E_RNA) where: Base-Base interactions energy: -180.124 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.002 local terms energy: -86.585673 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.210 (S_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: 317 Temperature: 1.350000 Total energy: -269.456506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.456506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.656292 (E_RNA) where: Base-Base interactions energy: -183.776 where: short stacking energy: -75.602 Base-Backbone interact. energy: 1.187 local terms energy: -87.067800 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.200 (S_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: 318 Temperature: 0.900000 Total energy: -305.565519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.565519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.756898 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.116 local terms energy: -104.977032 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -26.555 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -290.074845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.074845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.240293 (E_RNA) where: Base-Base interactions energy: -199.478 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.004 local terms energy: -90.759141 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -25.462 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -296.782457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.782457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.904790 (E_RNA) where: Base-Base interactions energy: -208.339 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.003 local terms energy: -88.562935 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -26.240 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -293.394994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.394994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.484955 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.076 local terms energy: -91.838073 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -27.538 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -287.660170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.660170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.811274 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -85.151 Base-Backbone interact. energy: -0.102 local terms energy: -89.863024 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -279.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.314619 (E_RNA) where: Base-Base interactions energy: -195.337 where: short stacking energy: -78.864 Base-Backbone interact. energy: -0.002 local terms energy: -83.975628 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -23.942 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -277.071787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.071787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.413716 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -81.464 Base-Backbone interact. energy: -0.441 local terms energy: -85.237058 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.342 (S_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: 318 Temperature: 1.250000 Total energy: -281.896372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.896372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.260019 (E_RNA) where: Base-Base interactions energy: -188.755 where: short stacking energy: -82.280 Base-Backbone interact. energy: -0.640 local terms energy: -92.865087 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.364 (S_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: 318 Temperature: 1.300000 Total energy: -272.717618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.717618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.429124 (E_RNA) where: Base-Base interactions energy: -190.398 where: short stacking energy: -81.394 Base-Backbone interact. energy: 1.426 local terms energy: -84.457509 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.712 (S_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: 318 Temperature: 1.350000 Total energy: -211.523404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.523404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.391188 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.093 local terms energy: -65.314835 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 1.868 (S_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: 319 Temperature: 0.900000 Total energy: -308.015887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.015887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.337911 (E_RNA) where: Base-Base interactions energy: -212.085 where: short stacking energy: -92.911 Base-Backbone interact. energy: -0.081 local terms energy: -96.171680 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.322 (S_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: 319 Temperature: 0.950000 Total energy: -302.328638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.405832 (E_RNA) where: Base-Base interactions energy: -206.451 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.370 local terms energy: -95.584808 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -299.793055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.034030 (E_RNA) where: Base-Base interactions energy: -209.997 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.002 local terms energy: -90.035108 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -297.225049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.225049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.274324 (E_RNA) where: Base-Base interactions energy: -202.663 where: short stacking energy: -86.765 Base-Backbone interact. energy: -0.488 local terms energy: -94.123505 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -286.404738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.404738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.449530 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.029 local terms energy: -90.903405 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -286.299532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.299532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341078 (E_RNA) where: Base-Base interactions energy: -199.441 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.451 local terms energy: -86.449560 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -270.488928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.488928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.162638 (E_RNA) where: Base-Base interactions energy: -177.002 where: short stacking energy: -77.805 Base-Backbone interact. energy: -0.099 local terms energy: -94.060961 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.674 (S_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: 319 Temperature: 1.250000 Total energy: -274.266091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.266091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.348503 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.001 local terms energy: -81.863169 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -261.826275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.248948 (E_RNA) where: Base-Base interactions energy: -184.814 where: short stacking energy: -82.685 Base-Backbone interact. energy: -0.016 local terms energy: -77.419155 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.423 (S_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: 319 Temperature: 1.350000 Total energy: -229.537260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.537260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.791923 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.469 local terms energy: -73.902627 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -9.362 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -303.150830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.150830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336211 (E_RNA) where: Base-Base interactions energy: -211.114 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.001 local terms energy: -92.220510 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -23.950 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: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -304.258305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.258305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.316701 (E_RNA) where: Base-Base interactions energy: -206.359 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.244 local terms energy: -97.712895 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -307.836931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.836931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.953998 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -91.764 Base-Backbone interact. energy: -0.147 local terms energy: -98.402688 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -25.778 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -286.456530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.456530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.789116 (E_RNA) where: Base-Base interactions energy: -201.724 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.109 local terms energy: -84.955896 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -284.537952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.537952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.614261 (E_RNA) where: Base-Base interactions energy: -191.838 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.035 local terms energy: -92.740959 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -27.061 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -288.931931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.931931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.084930 (E_RNA) where: Base-Base interactions energy: -193.874 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.012 local terms energy: -95.199060 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -284.718644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.718644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.870782 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -88.056 Base-Backbone interact. energy: -0.017 local terms energy: -83.068377 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -268.532918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.532918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.656986 (E_RNA) where: Base-Base interactions energy: -183.543 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.069 local terms energy: -85.044820 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -25.481 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -272.259779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.259779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.293465 (E_RNA) where: Base-Base interactions energy: -190.490 where: short stacking energy: -83.086 Base-Backbone interact. energy: -0.108 local terms energy: -81.695274 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -260.011883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.011883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.223104 (E_RNA) where: Base-Base interactions energy: -181.826 where: short stacking energy: -79.082 Base-Backbone interact. energy: -0.001 local terms energy: -78.396187 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -22.143 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -304.613559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.613559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.973934 (E_RNA) where: Base-Base interactions energy: -202.446 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.889 local terms energy: -101.638245 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.360 (S_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: 321 Temperature: 0.950000 Total energy: -296.311538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.311538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.538289 (E_RNA) where: Base-Base interactions energy: -205.688 where: short stacking energy: -91.268 Base-Backbone interact. energy: -0.150 local terms energy: -90.700276 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -294.513510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.513510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.918713 (E_RNA) where: Base-Base interactions energy: -201.560 where: short stacking energy: -87.969 Base-Backbone interact. energy: -0.122 local terms energy: -93.237030 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.405 (S_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: 321 Temperature: 1.050000 Total energy: -293.935290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.935290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.953755 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.020 local terms energy: -85.287741 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -284.197615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.197615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.289096 (E_RNA) where: Base-Base interactions energy: -199.100 where: short stacking energy: -81.880 Base-Backbone interact. energy: -0.052 local terms energy: -85.137195 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -275.153808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.153808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.291270 (E_RNA) where: Base-Base interactions energy: -196.795 where: short stacking energy: -82.796 Base-Backbone interact. energy: -0.064 local terms energy: -78.431928 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -24.257 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -279.230192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.230192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.528024 (E_RNA) where: Base-Base interactions energy: -187.363 where: short stacking energy: -81.386 Base-Backbone interact. energy: 0.191 local terms energy: -92.356268 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.298 (S_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: 321 Temperature: 1.250000 Total energy: -267.240756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.240756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.330128 (E_RNA) where: Base-Base interactions energy: -179.765 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.022 local terms energy: -87.543808 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -263.771502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.771502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.128320 (E_RNA) where: Base-Base interactions energy: -183.648 where: short stacking energy: -73.432 Base-Backbone interact. energy: -0.006 local terms energy: -80.474603 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.357 (S_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: 321 Temperature: 1.350000 Total energy: -261.632006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.632006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.820107 (E_RNA) where: Base-Base interactions energy: -177.882 where: short stacking energy: -74.158 Base-Backbone interact. energy: 1.359 local terms energy: -85.297713 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -299.378999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.378999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.481760 (E_RNA) where: Base-Base interactions energy: -206.416 where: short stacking energy: -89.738 Base-Backbone interact. energy: -0.257 local terms energy: -92.808356 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -295.966424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.966424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.014964 (E_RNA) where: Base-Base interactions energy: -201.973 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.001 local terms energy: -94.040907 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -291.891390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.891390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.903407 (E_RNA) where: Base-Base interactions energy: -199.545 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.004 local terms energy: -92.354635 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -23.408 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: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -289.573011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.573011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.790177 (E_RNA) where: Base-Base interactions energy: -199.166 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.001 local terms energy: -90.623959 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.720 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -291.546588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.546588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.791470 (E_RNA) where: Base-Base interactions energy: -199.480 where: short stacking energy: -85.504 Base-Backbone interact. energy: -0.001 local terms energy: -92.310534 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.245 (S_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: 322 Temperature: 1.150000 Total energy: -284.692655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.692655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.107949 (E_RNA) where: Base-Base interactions energy: -193.202 where: short stacking energy: -85.682 Base-Backbone interact. energy: -0.005 local terms energy: -91.900534 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.415 (S_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: 322 Temperature: 1.200000 Total energy: -279.075398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.075398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.654782 (E_RNA) where: Base-Base interactions energy: -192.500 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.008 local terms energy: -87.147319 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.579 (S_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: 322 Temperature: 1.250000 Total energy: -282.484592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.484592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.518475 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -84.169 Base-Backbone interact. energy: 0.176 local terms energy: -93.721778 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -24.587 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: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -270.926418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.926418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.997447 (E_RNA) where: Base-Base interactions energy: -186.067 where: short stacking energy: -81.622 Base-Backbone interact. energy: 1.015 local terms energy: -85.945443 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -259.353010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.353010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.465962 (E_RNA) where: Base-Base interactions energy: -175.623 where: short stacking energy: -77.942 Base-Backbone interact. energy: -0.787 local terms energy: -83.056176 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -302.048146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.048146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.132115 (E_RNA) where: Base-Base interactions energy: -213.818 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.085 local terms energy: -88.228911 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -26.666 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -301.982616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.982616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.162462 (E_RNA) where: Base-Base interactions energy: -203.858 where: short stacking energy: -86.641 Base-Backbone interact. energy: 0.667 local terms energy: -98.971749 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -296.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.414531 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -90.853 Base-Backbone interact. energy: -0.076 local terms energy: -94.152323 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -297.597586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.597586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801385 (E_RNA) where: Base-Base interactions energy: -204.116 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.174 local terms energy: -93.511357 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -287.433384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.433384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.856571 (E_RNA) where: Base-Base interactions energy: -196.753 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.045 local terms energy: -91.058645 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.423 (S_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: 323 Temperature: 1.150000 Total energy: -284.059358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.059358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.119012 (E_RNA) where: Base-Base interactions energy: -203.718 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.301 local terms energy: -80.100257 where: bonds (distance) C4'-P energy: -8.856 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -280.532798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.532798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.150689 (E_RNA) where: Base-Base interactions energy: -187.482 where: short stacking energy: -75.922 Base-Backbone interact. energy: -0.277 local terms energy: -93.392219 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.618 (S_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: 323 Temperature: 1.250000 Total energy: -266.264144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.416202 (E_RNA) where: Base-Base interactions energy: -188.531 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.048 local terms energy: -77.837318 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -7.722 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -274.165384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.165384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.328989 (E_RNA) where: Base-Base interactions energy: -184.078 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.001 local terms energy: -90.250220 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -25.854 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -255.669384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.669384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.159368 (E_RNA) where: Base-Base interactions energy: -174.072 where: short stacking energy: -72.410 Base-Backbone interact. energy: -0.077 local terms energy: -83.009706 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 1.490 (S_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: 324 Temperature: 0.900000 Total energy: -299.688123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.688123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.741638 (E_RNA) where: Base-Base interactions energy: -202.873 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.385 local terms energy: -96.483726 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -298.624220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.624220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.916806 (E_RNA) where: Base-Base interactions energy: -210.206 where: short stacking energy: -95.365 Base-Backbone interact. energy: 0.147 local terms energy: -88.857528 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.293 (S_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: 324 Temperature: 1.000000 Total energy: -304.042702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.042702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.089287 (E_RNA) where: Base-Base interactions energy: -213.079 where: short stacking energy: -90.860 Base-Backbone interact. energy: -0.012 local terms energy: -90.998624 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -25.710 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -282.881764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.996782 (E_RNA) where: Base-Base interactions energy: -189.225 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.069 local terms energy: -93.702638 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -26.602 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -288.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.386599 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.002 local terms energy: -94.616769 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -291.597274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.597274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.618803 (E_RNA) where: Base-Base interactions energy: -198.100 where: short stacking energy: -87.805 Base-Backbone interact. energy: -0.104 local terms energy: -93.414892 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -24.631 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -275.885221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.885221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216231 (E_RNA) where: Base-Base interactions energy: -195.589 where: short stacking energy: -86.042 Base-Backbone interact. energy: -0.016 local terms energy: -80.610944 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.331 (S_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: 324 Temperature: 1.250000 Total energy: -274.585815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.585815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.729947 (E_RNA) where: Base-Base interactions energy: -191.029 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.655 local terms energy: -83.046325 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -258.642290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.864069 (E_RNA) where: Base-Base interactions energy: -181.087 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.044 local terms energy: -77.733393 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -27.572 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -274.311805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.311805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.591869 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -83.323 Base-Backbone interact. energy: -0.001 local terms energy: -81.896354 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -303.453913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.453913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.532440 (E_RNA) where: Base-Base interactions energy: -206.638 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.327 local terms energy: -96.567707 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -296.835525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.835525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.989170 (E_RNA) where: Base-Base interactions energy: -201.782 where: short stacking energy: -89.678 Base-Backbone interact. energy: -0.001 local terms energy: -95.206677 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -298.663300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.663300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.777951 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.003 local terms energy: -96.085722 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -28.598 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -287.596136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.596136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.713084 (E_RNA) where: Base-Base interactions energy: -191.178 where: short stacking energy: -76.417 Base-Backbone interact. energy: -1.042 local terms energy: -95.493201 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.463 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -288.471083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.491246 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -81.366 Base-Backbone interact. energy: 1.498 local terms energy: -96.400733 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -28.453 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -286.095295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.338330 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.002 local terms energy: -89.029329 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.243 (S_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: 325 Temperature: 1.200000 Total energy: -271.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.325223 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -85.729 Base-Backbone interact. energy: 2.263 local terms energy: -86.295338 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -268.147180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.147180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.417558 (E_RNA) where: Base-Base interactions energy: -189.988 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.160 local terms energy: -78.269839 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.270 (S_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: 325 Temperature: 1.300000 Total energy: -272.280660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.280660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.577353 (E_RNA) where: Base-Base interactions energy: -187.984 where: short stacking energy: -80.374 Base-Backbone interact. energy: 1.283 local terms energy: -85.876303 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -259.899138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.899138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.424957 (E_RNA) where: Base-Base interactions energy: -185.784 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.287 local terms energy: -74.354040 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.526 (S_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: 326 Temperature: 0.900000 Total energy: -298.633051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.865101 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.384 local terms energy: -91.410742 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -299.945900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.945900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.212877 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.042 local terms energy: -94.620449 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -288.684433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.684433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.736191 (E_RNA) where: Base-Base interactions energy: -197.178 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.934 local terms energy: -90.624554 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -286.377738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.377738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.440379 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -88.323 Base-Backbone interact. energy: -0.041 local terms energy: -83.177131 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -279.182138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403344 (E_RNA) where: Base-Base interactions energy: -189.420 where: short stacking energy: -78.474 Base-Backbone interact. energy: 1.597 local terms energy: -91.580593 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -25.210 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -279.491608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.491608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.684786 (E_RNA) where: Base-Base interactions energy: -189.317 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.246 local terms energy: -90.122133 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -272.913775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.913775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.002100 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.017 local terms energy: -80.492054 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -272.292942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.292942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.862827 (E_RNA) where: Base-Base interactions energy: -193.309 where: short stacking energy: -82.062 Base-Backbone interact. energy: -0.679 local terms energy: -78.874947 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.570 (S_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: 326 Temperature: 1.300000 Total energy: -265.578607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.578607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.679235 (E_RNA) where: Base-Base interactions energy: -181.334 where: short stacking energy: -74.155 Base-Backbone interact. energy: -0.653 local terms energy: -83.692750 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -25.705 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -271.199422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.199422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.521993 (E_RNA) where: Base-Base interactions energy: -183.759 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.076 local terms energy: -87.687344 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -26.973 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -302.231884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.316938 (E_RNA) where: Base-Base interactions energy: -207.303 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.001 local terms energy: -95.013570 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -28.080 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -295.042296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.042296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.042296 (E_RNA) where: Base-Base interactions energy: -204.631 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.322 local terms energy: -90.089279 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -25.132 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -295.128780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.128780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.269668 (E_RNA) where: Base-Base interactions energy: -203.684 where: short stacking energy: -89.271 Base-Backbone interact. energy: -0.059 local terms energy: -91.526748 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -26.141 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -290.557396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.557396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.777177 (E_RNA) where: Base-Base interactions energy: -192.302 where: short stacking energy: -82.413 Base-Backbone interact. energy: -0.345 local terms energy: -98.130321 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.220 (S_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: 327 Temperature: 1.100000 Total energy: -284.265043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.265043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.450220 (E_RNA) where: Base-Base interactions energy: -194.906 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.576 local terms energy: -88.968285 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -26.310 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -288.404380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.404380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.691375 (E_RNA) where: Base-Base interactions energy: -195.922 where: short stacking energy: -79.638 Base-Backbone interact. energy: -1.972 local terms energy: -90.798202 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -281.852376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.852376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.949820 (E_RNA) where: Base-Base interactions energy: -197.512 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.025 local terms energy: -84.412770 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -22.518 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -278.006533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.006533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.250750 (E_RNA) where: Base-Base interactions energy: -193.823 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.000 local terms energy: -84.427172 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -275.581115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.581115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.873145 (E_RNA) where: Base-Base interactions energy: -193.675 where: short stacking energy: -85.337 Base-Backbone interact. energy: -0.001 local terms energy: -82.196987 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -267.018034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.018034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.224846 (E_RNA) where: Base-Base interactions energy: -185.863 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.619 local terms energy: -80.743317 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -301.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.844513 (E_RNA) where: Base-Base interactions energy: -204.964 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.067 local terms energy: -96.814114 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -25.393 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -297.830294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.830294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.037865 (E_RNA) where: Base-Base interactions energy: -200.365 where: short stacking energy: -89.965 Base-Backbone interact. energy: -0.077 local terms energy: -97.596125 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -287.360716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.360716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.473318 (E_RNA) where: Base-Base interactions energy: -193.573 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.130 local terms energy: -93.769492 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -26.186 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -290.209820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.209820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340689 (E_RNA) where: Base-Base interactions energy: -197.498 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.000 local terms energy: -92.842577 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -283.456660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.550643 (E_RNA) where: Base-Base interactions energy: -197.101 where: short stacking energy: -84.931 Base-Backbone interact. energy: -0.075 local terms energy: -86.374093 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -282.603572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.603572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.642411 (E_RNA) where: Base-Base interactions energy: -193.706 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.006 local terms energy: -88.930027 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -282.498673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.498673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.001714 (E_RNA) where: Base-Base interactions energy: -189.039 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.268 local terms energy: -93.694882 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.503 (S_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: 328 Temperature: 1.250000 Total energy: -269.238397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.238397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.470603 (E_RNA) where: Base-Base interactions energy: -188.283 where: short stacking energy: -79.303 Base-Backbone interact. energy: -0.085 local terms energy: -81.102506 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -266.731133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.915519 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.081 local terms energy: -82.058882 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -228.922536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.335312 (E_RNA) where: Base-Base interactions energy: -160.438 where: short stacking energy: -63.289 Base-Backbone interact. energy: 1.094 local terms energy: -71.990768 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 2.413 (S_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: 329 Temperature: 0.900000 Total energy: -300.186979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.186979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.190832 (E_RNA) where: Base-Base interactions energy: -206.280 where: short stacking energy: -86.371 Base-Backbone interact. energy: -0.001 local terms energy: -93.909592 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -26.341 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -297.403556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.403556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.434811 (E_RNA) where: Base-Base interactions energy: -206.019 where: short stacking energy: -85.248 Base-Backbone interact. energy: -0.351 local terms energy: -91.064832 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -287.727682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.727682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.876394 (E_RNA) where: Base-Base interactions energy: -197.256 where: short stacking energy: -82.500 Base-Backbone interact. energy: -0.249 local terms energy: -90.371545 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -288.398635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.398635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.398635 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.012 local terms energy: -86.660391 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -282.197716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.197716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.343498 (E_RNA) where: Base-Base interactions energy: -188.727 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.078 local terms energy: -93.538857 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -27.151 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -283.418252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.418252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.924508 (E_RNA) where: Base-Base interactions energy: -200.150 where: short stacking energy: -89.964 Base-Backbone interact. energy: -0.729 local terms energy: -83.045719 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.506 (S_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: 329 Temperature: 1.200000 Total energy: -281.121927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.121927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.469873 (E_RNA) where: Base-Base interactions energy: -189.737 where: short stacking energy: -82.623 Base-Backbone interact. energy: -0.076 local terms energy: -91.657137 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.348 (S_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: 329 Temperature: 1.250000 Total energy: -272.024888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.024888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.133208 (E_RNA) where: Base-Base interactions energy: -191.567 where: short stacking energy: -73.679 Base-Backbone interact. energy: -0.001 local terms energy: -80.565743 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -24.980 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -262.692063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.692063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.024179 (E_RNA) where: Base-Base interactions energy: -177.442 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.221 local terms energy: -85.361529 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.332 (S_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: 329 Temperature: 1.350000 Total energy: -260.907154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.907154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.444865 (E_RNA) where: Base-Base interactions energy: -186.319 where: short stacking energy: -76.106 Base-Backbone interact. energy: -0.106 local terms energy: -75.019816 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.538 (S_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: 330 Temperature: 0.900000 Total energy: -302.260303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.260303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.642391 (E_RNA) where: Base-Base interactions energy: -201.014 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.176 local terms energy: -101.452290 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.382 (S_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: 330 Temperature: 0.950000 Total energy: -298.646184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.646184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.957824 (E_RNA) where: Base-Base interactions energy: -199.778 where: short stacking energy: -83.854 Base-Backbone interact. energy: -0.409 local terms energy: -98.771187 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -298.210549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.210549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.540259 (E_RNA) where: Base-Base interactions energy: -210.560 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.043 local terms energy: -87.937372 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -286.684654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.684654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.064895 (E_RNA) where: Base-Base interactions energy: -199.107 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.003 local terms energy: -87.954496 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -282.922804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.922804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.096766 (E_RNA) where: Base-Base interactions energy: -189.742 where: short stacking energy: -78.447 Base-Backbone interact. energy: -0.374 local terms energy: -92.980644 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -24.749 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -284.158089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.158089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.326989 (E_RNA) where: Base-Base interactions energy: -195.979 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.125 local terms energy: -88.223360 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -274.743971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.743971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.004701 (E_RNA) where: Base-Base interactions energy: -189.109 where: short stacking energy: -78.524 Base-Backbone interact. energy: -0.212 local terms energy: -85.683505 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -270.672098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.672098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.915477 (E_RNA) where: Base-Base interactions energy: -183.791 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.253 local terms energy: -86.871538 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.243 (S_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: 330 Temperature: 1.300000 Total energy: -275.046223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.046223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.256793 (E_RNA) where: Base-Base interactions energy: -194.388 where: short stacking energy: -78.529 Base-Backbone interact. energy: -0.676 local terms energy: -80.193011 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -21.815 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -265.493647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.493647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.901225 (E_RNA) where: Base-Base interactions energy: -183.002 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.043 local terms energy: -82.855957 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.408 (S_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: 331 Temperature: 0.900000 Total energy: -306.384061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.384061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.388833 (E_RNA) where: Base-Base interactions energy: -209.033 where: short stacking energy: -93.442 Base-Backbone interact. energy: -0.003 local terms energy: -97.352776 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -29.149 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -294.305778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.305778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.455104 (E_RNA) where: Base-Base interactions energy: -204.253 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.006 local terms energy: -90.196462 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -300.138317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.138317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.182898 (E_RNA) where: Base-Base interactions energy: -211.189 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.632 local terms energy: -88.361314 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -290.871976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.871976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.192968 (E_RNA) where: Base-Base interactions energy: -194.524 where: short stacking energy: -82.750 Base-Backbone interact. energy: -0.001 local terms energy: -96.668697 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.321 (S_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: 331 Temperature: 1.100000 Total energy: -288.164792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.164792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.181607 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.114 local terms energy: -89.927923 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -28.643 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -284.192693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.192693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.348738 (E_RNA) where: Base-Base interactions energy: -194.969 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.607 local terms energy: -88.772810 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -279.295529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.295529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.397568 (E_RNA) where: Base-Base interactions energy: -189.722 where: short stacking energy: -80.270 Base-Backbone interact. energy: -0.096 local terms energy: -89.579377 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -25.265 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -282.080581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.080581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.451065 (E_RNA) where: Base-Base interactions energy: -198.534 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.011 local terms energy: -83.906138 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.370 (S_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: 331 Temperature: 1.300000 Total energy: -261.813995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.813995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.980731 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.130 local terms energy: -73.390722 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -244.761802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.761802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.115735 (E_RNA) where: Base-Base interactions energy: -172.949 where: short stacking energy: -76.790 Base-Backbone interact. energy: -0.019 local terms energy: -72.147688 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -303.822855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.822855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263911 (E_RNA) where: Base-Base interactions energy: -206.350 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.127 local terms energy: -97.786843 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.441 (S_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: 332 Temperature: 0.950000 Total energy: -293.436120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.436120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.510763 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -85.705 Base-Backbone interact. energy: 0.054 local terms energy: -87.666192 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -23.869 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -294.991034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.991034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.162225 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.347 local terms energy: -94.790998 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -27.977 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -287.378499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.378499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.595308 (E_RNA) where: Base-Base interactions energy: -194.388 where: short stacking energy: -87.899 Base-Backbone interact. energy: 0.597 local terms energy: -93.804428 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -25.399 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -289.216570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.216570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.368111 (E_RNA) where: Base-Base interactions energy: -199.467 where: short stacking energy: -86.646 Base-Backbone interact. energy: 0.484 local terms energy: -90.385265 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -9.930 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -287.473242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.473242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.473242 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.008 local terms energy: -88.636737 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -26.845 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -278.800334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.800334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.874289 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.010 local terms energy: -86.520930 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -271.659294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.659294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.943196 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.027 local terms energy: -84.291560 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -272.019650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.019650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.460192 (E_RNA) where: Base-Base interactions energy: -196.187 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.002 local terms energy: -76.271731 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.441 (S_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: 332 Temperature: 1.350000 Total energy: -230.275759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.275759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.291888 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -66.370 Base-Backbone interact. energy: 0.430 local terms energy: -75.984029 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -309.246273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.246273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.324475 (E_RNA) where: Base-Base interactions energy: -213.326 where: short stacking energy: -95.495 Base-Backbone interact. energy: -0.123 local terms energy: -95.875332 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -28.868 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -299.659388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.659388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.796281 (E_RNA) where: Base-Base interactions energy: -207.662 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.581 local terms energy: -91.552981 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -27.938 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -295.682590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.682590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.789479 (E_RNA) where: Base-Base interactions energy: -200.227 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.070 local terms energy: -95.492797 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -293.851177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.851177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.970727 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.102 local terms energy: -92.276666 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -282.325331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.325331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.634253 (E_RNA) where: Base-Base interactions energy: -192.649 where: short stacking energy: -83.864 Base-Backbone interact. energy: 1.459 local terms energy: -91.444231 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.309 (S_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: 333 Temperature: 1.150000 Total energy: -267.370369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.370369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.533130 (E_RNA) where: Base-Base interactions energy: -185.775 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.320 local terms energy: -81.438317 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -283.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.903860 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.156 local terms energy: -83.920948 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.597 (S_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: 333 Temperature: 1.250000 Total energy: -273.462730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.462730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068210 (E_RNA) where: Base-Base interactions energy: -196.082 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.117 local terms energy: -77.869779 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.605 (S_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: 333 Temperature: 1.300000 Total energy: -268.183390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.183390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.450748 (E_RNA) where: Base-Base interactions energy: -185.555 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.280 local terms energy: -82.616271 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -204.018611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.018611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.341724 (E_RNA) where: Base-Base interactions energy: -145.071 where: short stacking energy: -59.778 Base-Backbone interact. energy: 1.567 local terms energy: -64.837785 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 4.323 (S_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: 334 Temperature: 0.900000 Total energy: -306.200865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.200865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.576334 (E_RNA) where: Base-Base interactions energy: -208.421 where: short stacking energy: -86.747 Base-Backbone interact. energy: 0.600 local terms energy: -98.754627 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.375 (S_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: 334 Temperature: 0.950000 Total energy: -298.735459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.735459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830726 (E_RNA) where: Base-Base interactions energy: -209.540 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.001 local terms energy: -89.290052 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -25.594 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -294.058017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.058017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.237834 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -88.157 Base-Backbone interact. energy: -0.108 local terms energy: -91.734307 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -291.513919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.513919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.545455 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -81.951 Base-Backbone interact. energy: 0.493 local terms energy: -91.140241 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -26.557 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: 334 Temperature: 1.100000 Total energy: -289.570295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.570295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.783766 (E_RNA) where: Base-Base interactions energy: -199.010 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.010 local terms energy: -90.764236 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -25.763 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -286.361604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.361604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.606876 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.311 local terms energy: -93.176837 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.245 (S_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: 334 Temperature: 1.200000 Total energy: -272.023760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.023760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.727482 (E_RNA) where: Base-Base interactions energy: -186.962 where: short stacking energy: -86.829 Base-Backbone interact. energy: -0.022 local terms energy: -85.743399 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.704 (S_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: 334 Temperature: 1.250000 Total energy: -264.987924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.987924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.204315 (E_RNA) where: Base-Base interactions energy: -178.335 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.001 local terms energy: -86.868078 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -231.786776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.786776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.431485 (E_RNA) where: Base-Base interactions energy: -160.555 where: short stacking energy: -69.877 Base-Backbone interact. energy: 3.025 local terms energy: -78.901427 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 4.645 (S_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: 334 Temperature: 1.350000 Total energy: -265.083943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.083943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.213489 (E_RNA) where: Base-Base interactions energy: -185.696 where: short stacking energy: -76.917 Base-Backbone interact. energy: 0.471 local terms energy: -79.987996 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -301.505960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.505960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.534440 (E_RNA) where: Base-Base interactions energy: -209.376 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.599 local terms energy: -91.558938 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -302.165993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.165993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.392397 (E_RNA) where: Base-Base interactions energy: -204.937 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.002 local terms energy: -97.453940 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -25.549 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -289.445898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.445898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.576877 (E_RNA) where: Base-Base interactions energy: -198.492 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.004 local terms energy: -91.080762 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -25.137 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -290.856164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.856164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.238420 (E_RNA) where: Base-Base interactions energy: -200.758 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.002 local terms energy: -90.478865 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.382 (S_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: 335 Temperature: 1.100000 Total energy: -288.163596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.163596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.561236 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.038 local terms energy: -87.283545 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.398 (S_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: 335 Temperature: 1.150000 Total energy: -279.846490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.846490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.987415 (E_RNA) where: Base-Base interactions energy: -200.258 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.042 local terms energy: -79.687737 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -23.669 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -270.917995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.917995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.291347 (E_RNA) where: Base-Base interactions energy: -187.579 where: short stacking energy: -77.032 Base-Backbone interact. energy: -0.433 local terms energy: -83.279931 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -275.967699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.967699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.292398 (E_RNA) where: Base-Base interactions energy: -189.633 where: short stacking energy: -81.027 Base-Backbone interact. energy: -0.012 local terms energy: -86.647233 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.325 (S_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: 335 Temperature: 1.300000 Total energy: -261.862023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.862023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.014205 (E_RNA) where: Base-Base interactions energy: -179.244 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.509 local terms energy: -82.260902 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -274.861136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.861136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.939439 (E_RNA) where: Base-Base interactions energy: -198.196 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.068 local terms energy: -76.674855 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -23.447 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -305.502016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.502016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.629257 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.002 local terms energy: -92.445255 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -27.444 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -300.632399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.632399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.791450 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.065 local terms energy: -97.657199 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -26.895 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -289.984806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.984806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.084869 (E_RNA) where: Base-Base interactions energy: -199.469 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.510 local terms energy: -90.106253 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -19.994 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -292.213472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.213472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.489111 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.728 local terms energy: -88.291892 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -28.085 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -288.777514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.777514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.814057 (E_RNA) where: Base-Base interactions energy: -199.896 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.157 local terms energy: -88.761276 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -279.938912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.938912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.637249 (E_RNA) where: Base-Base interactions energy: -194.819 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.899 local terms energy: -84.919374 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.698 (S_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: 336 Temperature: 1.200000 Total energy: -277.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.248464 (E_RNA) where: Base-Base interactions energy: -184.047 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.041 local terms energy: -94.160052 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.601 (S_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: 336 Temperature: 1.250000 Total energy: -282.536513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.536513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.723927 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.316 local terms energy: -90.534315 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -271.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.097068 (E_RNA) where: Base-Base interactions energy: -191.238 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.041 local terms energy: -80.817108 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -6.922 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -23.454 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -261.935065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.935065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.075496 (E_RNA) where: Base-Base interactions energy: -187.559 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.010 local terms energy: -74.506739 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -22.574 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -303.191632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.191632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.381885 (E_RNA) where: Base-Base interactions energy: -209.251 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.099 local terms energy: -94.032154 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -294.301363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.301363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.421312 (E_RNA) where: Base-Base interactions energy: -207.598 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.289 local terms energy: -86.534199 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -298.637549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.637549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.775453 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -94.950 Base-Backbone interact. energy: 0.100 local terms energy: -86.675006 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -28.340 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -295.595010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.595010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.762148 (E_RNA) where: Base-Base interactions energy: -200.156 where: short stacking energy: -89.422 Base-Backbone interact. energy: -0.018 local terms energy: -95.587409 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -288.360310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.360310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.449194 (E_RNA) where: Base-Base interactions energy: -193.966 where: short stacking energy: -81.520 Base-Backbone interact. energy: -0.000 local terms energy: -94.482221 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -285.919136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.919136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.106681 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.459 local terms energy: -85.085249 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -28.131 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -285.337507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.337507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.536199 (E_RNA) where: Base-Base interactions energy: -197.957 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.124 local terms energy: -87.455162 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -25.873 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -272.206432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.206432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.238473 (E_RNA) where: Base-Base interactions energy: -183.241 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.010 local terms energy: -88.987666 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -259.970040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.970040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.206727 (E_RNA) where: Base-Base interactions energy: -181.720 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.102 local terms energy: -78.384529 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.237 (S_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: 337 Temperature: 1.350000 Total energy: -239.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.462088 (E_RNA) where: Base-Base interactions energy: -167.273 where: short stacking energy: -73.048 Base-Backbone interact. energy: -0.020 local terms energy: -72.168952 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.422 (S_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: 338 Temperature: 0.900000 Total energy: -298.351239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.351239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.769491 (E_RNA) where: Base-Base interactions energy: -207.466 where: short stacking energy: -89.005 Base-Backbone interact. energy: -0.005 local terms energy: -91.298391 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.418 (S_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: 338 Temperature: 0.950000 Total energy: -294.756895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.756895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.957996 (E_RNA) where: Base-Base interactions energy: -204.620 where: short stacking energy: -88.747 Base-Backbone interact. energy: -0.368 local terms energy: -89.969556 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -24.866 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -298.420717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.420717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500975 (E_RNA) where: Base-Base interactions energy: -205.177 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.036 local terms energy: -93.288516 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -28.725 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -297.541578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.541578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.693929 (E_RNA) where: Base-Base interactions energy: -210.942 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.001 local terms energy: -86.751084 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -289.389424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.389424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.901782 (E_RNA) where: Base-Base interactions energy: -196.193 where: short stacking energy: -86.982 Base-Backbone interact. energy: -0.004 local terms energy: -93.705733 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.512 (S_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: 338 Temperature: 1.150000 Total energy: -287.516050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.516050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.647444 (E_RNA) where: Base-Base interactions energy: -199.888 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.321 local terms energy: -87.437853 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -25.668 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -277.062874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.062874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.299487 (E_RNA) where: Base-Base interactions energy: -192.253 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.112 local terms energy: -84.934652 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.237 (S_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: 338 Temperature: 1.250000 Total energy: -274.727964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.727964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.858502 (E_RNA) where: Base-Base interactions energy: -188.000 where: short stacking energy: -78.824 Base-Backbone interact. energy: -0.008 local terms energy: -86.851048 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -25.665 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: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -269.793643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.793643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.239585 (E_RNA) where: Base-Base interactions energy: -188.284 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.003 local terms energy: -81.952335 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.446 (S_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: 338 Temperature: 1.350000 Total energy: -260.179385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.179385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.641250 (E_RNA) where: Base-Base interactions energy: -178.448 where: short stacking energy: -76.097 Base-Backbone interact. energy: -0.069 local terms energy: -82.124405 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.462 (S_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: 339 Temperature: 0.900000 Total energy: -302.002888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.002888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.378073 (E_RNA) where: Base-Base interactions energy: -201.123 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.578 local terms energy: -100.676278 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.375 (S_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: 339 Temperature: 0.950000 Total energy: -296.692253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.692253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.013088 (E_RNA) where: Base-Base interactions energy: -204.371 where: short stacking energy: -86.394 Base-Backbone interact. energy: 0.222 local terms energy: -92.864169 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.321 (S_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: 339 Temperature: 1.000000 Total energy: -297.240608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.240608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.331220 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -91.832 Base-Backbone interact. energy: -0.098 local terms energy: -90.391873 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -283.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.741137 (E_RNA) where: Base-Base interactions energy: -197.461 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.005 local terms energy: -86.274922 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -286.357462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.357462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.585014 (E_RNA) where: Base-Base interactions energy: -197.084 where: short stacking energy: -84.568 Base-Backbone interact. energy: -0.387 local terms energy: -89.114123 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -281.417181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.417181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.811138 (E_RNA) where: Base-Base interactions energy: -191.683 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.033 local terms energy: -90.095018 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.394 (S_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: 339 Temperature: 1.200000 Total energy: -288.060514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.060514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.197854 (E_RNA) where: Base-Base interactions energy: -206.399 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.042 local terms energy: -81.757208 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -9.118 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -26.762 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -269.173216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.173216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360563 (E_RNA) where: Base-Base interactions energy: -197.065 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.716 local terms energy: -71.579436 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -272.237757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.711050 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -80.384 Base-Backbone interact. energy: -0.251 local terms energy: -90.489662 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.473 (S_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: 339 Temperature: 1.350000 Total energy: -260.216919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.216919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383184 (E_RNA) where: Base-Base interactions energy: -185.132 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.008 local terms energy: -75.242633 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -303.958874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.958874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013775 (E_RNA) where: Base-Base interactions energy: -209.949 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.294 local terms energy: -93.770366 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -26.993 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -301.564323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.564323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.844152 (E_RNA) where: Base-Base interactions energy: -207.207 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.006 local terms energy: -94.630661 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -290.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.366436 (E_RNA) where: Base-Base interactions energy: -197.000 where: short stacking energy: -85.549 Base-Backbone interact. energy: -0.008 local terms energy: -93.358608 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.220 (S_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: 340 Temperature: 1.050000 Total energy: -287.481118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.481118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.601967 (E_RNA) where: Base-Base interactions energy: -195.724 where: short stacking energy: -85.140 Base-Backbone interact. energy: 1.321 local terms energy: -93.198535 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -24.629 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -290.513617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.513617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.655939 (E_RNA) where: Base-Base interactions energy: -200.565 where: short stacking energy: -90.541 Base-Backbone interact. energy: -0.002 local terms energy: -90.088889 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -27.589 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -289.271878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.271878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.285823 (E_RNA) where: Base-Base interactions energy: -203.475 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.066 local terms energy: -85.743884 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -281.242095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.242095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.451669 (E_RNA) where: Base-Base interactions energy: -200.931 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.591 local terms energy: -79.930097 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -8.867 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.210 (S_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: 340 Temperature: 1.250000 Total energy: -267.312520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.312520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.577558 (E_RNA) where: Base-Base interactions energy: -183.470 where: short stacking energy: -75.915 Base-Backbone interact. energy: -0.440 local terms energy: -83.667961 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -253.639915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.639915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.390546 (E_RNA) where: Base-Base interactions energy: -172.494 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.044 local terms energy: -81.851931 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.751 (S_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: 340 Temperature: 1.350000 Total energy: -265.636100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.636100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.677714 (E_RNA) where: Base-Base interactions energy: -190.668 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.667 local terms energy: -74.342797 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -24.345 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -307.741818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.741818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887855 (E_RNA) where: Base-Base interactions energy: -215.782 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.210 local terms energy: -91.895839 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -305.244230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.244230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.499901 (E_RNA) where: Base-Base interactions energy: -210.362 where: short stacking energy: -90.740 Base-Backbone interact. energy: -0.001 local terms energy: -95.136806 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -294.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.297736 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -83.378 Base-Backbone interact. energy: -0.002 local terms energy: -92.755679 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -288.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.544053 (E_RNA) where: Base-Base interactions energy: -197.647 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.100 local terms energy: -90.796970 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -25.284 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: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -285.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.792891 (E_RNA) where: Base-Base interactions energy: -201.817 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.095 local terms energy: -83.880475 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -291.449481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.449481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.838167 (E_RNA) where: Base-Base interactions energy: -196.711 where: short stacking energy: -78.088 Base-Backbone interact. energy: -0.001 local terms energy: -95.126228 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.389 (S_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: 341 Temperature: 1.200000 Total energy: -280.682205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.682205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.101861 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.002 local terms energy: -88.141893 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.420 (S_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: 341 Temperature: 1.250000 Total energy: -259.254676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.254676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.620835 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -74.003 Base-Backbone interact. energy: -0.071 local terms energy: -76.054651 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.366 (S_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: 341 Temperature: 1.300000 Total energy: -265.373856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.647504 (E_RNA) where: Base-Base interactions energy: -182.186 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.082 local terms energy: -84.379755 where: bonds (distance) C4'-P energy: -7.740 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 1.274 (S_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: 341 Temperature: 1.350000 Total energy: -278.498759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.885450 (E_RNA) where: Base-Base interactions energy: -192.250 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.123 local terms energy: -86.511826 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.387 (S_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: 342 Temperature: 0.900000 Total energy: -300.180529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.180529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.467430 (E_RNA) where: Base-Base interactions energy: -204.329 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.258 local terms energy: -95.880287 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -299.566576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.566576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.635165 (E_RNA) where: Base-Base interactions energy: -205.754 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.669 local terms energy: -93.212253 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -25.643 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -291.525824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.525824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.720159 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -87.922 Base-Backbone interact. energy: -0.002 local terms energy: -92.283944 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -291.647451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.647451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.682457 (E_RNA) where: Base-Base interactions energy: -201.142 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.070 local terms energy: -90.470829 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -287.253319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.253319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410082 (E_RNA) where: Base-Base interactions energy: -195.605 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.002 local terms energy: -91.803668 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -27.543 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -276.582276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.582276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.724476 (E_RNA) where: Base-Base interactions energy: -196.564 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.107 local terms energy: -80.053567 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -26.396 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -284.689288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.689288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.954441 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.231 local terms energy: -84.674057 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -274.621220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.621220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.792638 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.090 local terms energy: -85.545754 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -28.767 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -281.113160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.113160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.347420 (E_RNA) where: Base-Base interactions energy: -194.718 where: short stacking energy: -81.832 Base-Backbone interact. energy: 0.024 local terms energy: -86.653552 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -267.300711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.300711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.746692 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.013 local terms energy: -80.881923 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.446 (S_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: 343 Temperature: 0.900000 Total energy: -301.114344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.114344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242501 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.250 local terms energy: -96.006216 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -27.225 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: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -297.725802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.725802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.802663 (E_RNA) where: Base-Base interactions energy: -199.958 where: short stacking energy: -86.163 Base-Backbone interact. energy: -0.003 local terms energy: -97.841769 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -26.377 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -292.700330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.700330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.898827 (E_RNA) where: Base-Base interactions energy: -202.322 where: short stacking energy: -88.181 Base-Backbone interact. energy: 0.652 local terms energy: -91.228840 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -289.531362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.531362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.952664 (E_RNA) where: Base-Base interactions energy: -201.117 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.137 local terms energy: -88.698385 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.421 (S_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: 343 Temperature: 1.100000 Total energy: -285.949748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.949748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.015176 (E_RNA) where: Base-Base interactions energy: -195.164 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.130 local terms energy: -90.721393 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -26.190 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -286.717846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.717846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.989409 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.077 local terms energy: -84.852025 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -279.427427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.427427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.731739 (E_RNA) where: Base-Base interactions energy: -195.394 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.252 local terms energy: -84.085350 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -275.653884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.653884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.911362 (E_RNA) where: Base-Base interactions energy: -190.857 where: short stacking energy: -75.637 Base-Backbone interact. energy: 0.042 local terms energy: -85.096636 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -272.870816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.870816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.168370 (E_RNA) where: Base-Base interactions energy: -184.337 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.002 local terms energy: -88.828817 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.298 (S_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: 343 Temperature: 1.350000 Total energy: -261.572216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.572216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.775254 (E_RNA) where: Base-Base interactions energy: -187.503 where: short stacking energy: -82.655 Base-Backbone interact. energy: -0.089 local terms energy: -74.183345 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -306.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.518822 (E_RNA) where: Base-Base interactions energy: -209.116 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.099 local terms energy: -97.303882 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -28.139 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -302.738913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.738913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.325046 (E_RNA) where: Base-Base interactions energy: -207.404 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.160 local terms energy: -95.760583 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.586 (S_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: 344 Temperature: 1.000000 Total energy: -288.329875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.329875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.425839 (E_RNA) where: Base-Base interactions energy: -207.428 where: short stacking energy: -89.879 Base-Backbone interact. energy: -0.032 local terms energy: -80.966422 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -24.959 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -285.350035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.350035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.592615 (E_RNA) where: Base-Base interactions energy: -193.809 where: short stacking energy: -83.494 Base-Backbone interact. energy: -0.138 local terms energy: -91.645647 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.243 (S_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: 344 Temperature: 1.100000 Total energy: -284.649436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.649436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.938350 (E_RNA) where: Base-Base interactions energy: -194.497 where: short stacking energy: -83.971 Base-Backbone interact. energy: -0.001 local terms energy: -90.440321 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -277.719929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.719929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.812443 (E_RNA) where: Base-Base interactions energy: -185.897 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.004 local terms energy: -91.910668 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -282.462453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.462453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.654663 (E_RNA) where: Base-Base interactions energy: -198.502 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.092 local terms energy: -84.060305 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -270.266520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.266520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.463992 (E_RNA) where: Base-Base interactions energy: -182.340 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.005 local terms energy: -88.118961 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -256.650087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.650087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.904862 (E_RNA) where: Base-Base interactions energy: -170.949 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.788 local terms energy: -85.167326 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -250.203458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.203458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.752432 (E_RNA) where: Base-Base interactions energy: -172.110 where: short stacking energy: -72.364 Base-Backbone interact. energy: -0.002 local terms energy: -78.639779 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -296.703154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.703154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.800246 (E_RNA) where: Base-Base interactions energy: -197.567 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.000 local terms energy: -99.233296 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -301.929674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.929674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.989640 (E_RNA) where: Base-Base interactions energy: -206.087 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.118 local terms energy: -95.784517 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -290.306913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.306913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.342191 (E_RNA) where: Base-Base interactions energy: -200.921 where: short stacking energy: -88.692 Base-Backbone interact. energy: -0.290 local terms energy: -89.130821 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -24.932 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -291.052008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.052008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.068045 (E_RNA) where: Base-Base interactions energy: -199.881 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.136 local terms energy: -91.051046 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -289.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.849513 (E_RNA) where: Base-Base interactions energy: -201.014 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.101 local terms energy: -88.734586 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -284.462310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.462310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.504525 (E_RNA) where: Base-Base interactions energy: -196.535 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.068 local terms energy: -87.902171 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -280.425027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.425027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.615317 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.226 local terms energy: -87.508992 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -9.881 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -27.114 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -270.727234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.727234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.879752 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.046 local terms energy: -78.521846 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -268.853153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.853153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.307231 (E_RNA) where: Base-Base interactions energy: -184.092 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.013 local terms energy: -85.202512 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.454 (S_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: 345 Temperature: 1.350000 Total energy: -266.793440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.793440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.129826 (E_RNA) where: Base-Base interactions energy: -184.749 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.008 local terms energy: -82.372716 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -297.179987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.179987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.287975 (E_RNA) where: Base-Base interactions energy: -202.712 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.002 local terms energy: -94.573669 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -26.352 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -293.431148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.610964 (E_RNA) where: Base-Base interactions energy: -209.135 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.604 local terms energy: -83.872007 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -294.166784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.166784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.495008 (E_RNA) where: Base-Base interactions energy: -197.424 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.015 local terms energy: -97.056916 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.328 (S_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: 346 Temperature: 1.050000 Total energy: -292.720552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.720552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.769228 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.001 local terms energy: -89.117333 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -288.329842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.329842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.584828 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.572 local terms energy: -88.751052 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -283.495628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.495628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.709471 (E_RNA) where: Base-Base interactions energy: -194.129 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.094 local terms energy: -89.486055 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -273.753324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.753324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.869397 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -77.496 Base-Backbone interact. energy: 0.119 local terms energy: -82.713652 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -274.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.701928 (E_RNA) where: Base-Base interactions energy: -191.484 where: short stacking energy: -82.849 Base-Backbone interact. energy: -0.016 local terms energy: -83.202256 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -23.419 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -263.074274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.074274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.295031 (E_RNA) where: Base-Base interactions energy: -181.816 where: short stacking energy: -83.499 Base-Backbone interact. energy: -0.029 local terms energy: -81.450066 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -25.670 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -259.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.196818 (E_RNA) where: Base-Base interactions energy: -183.005 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.046 local terms energy: -76.145896 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -300.450146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.450146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.546994 (E_RNA) where: Base-Base interactions energy: -205.832 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.299 local terms energy: -94.416484 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -299.299788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.299788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.371732 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.368 local terms energy: -97.350302 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -292.261915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.261915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.646476 (E_RNA) where: Base-Base interactions energy: -197.766 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.085 local terms energy: -94.795351 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -290.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.791181 (E_RNA) where: Base-Base interactions energy: -202.840 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.118 local terms energy: -87.833154 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -285.095491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216919 (E_RNA) where: Base-Base interactions energy: -196.881 where: short stacking energy: -85.893 Base-Backbone interact. energy: -0.024 local terms energy: -88.311642 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -25.950 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -281.093300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.093300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.370358 (E_RNA) where: Base-Base interactions energy: -191.339 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.001 local terms energy: -90.029803 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.277 (S_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: 347 Temperature: 1.200000 Total energy: -277.442459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.442459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.157157 (E_RNA) where: Base-Base interactions energy: -189.823 where: short stacking energy: -83.306 Base-Backbone interact. energy: -0.001 local terms energy: -88.333534 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.715 (S_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: 347 Temperature: 1.250000 Total energy: -272.925691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.925691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.047764 (E_RNA) where: Base-Base interactions energy: -191.452 where: short stacking energy: -78.674 Base-Backbone interact. energy: -0.705 local terms energy: -80.890273 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -24.335 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: 347 Temperature: 1.300000 Total energy: -239.781652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.781652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.945311 (E_RNA) where: Base-Base interactions energy: -165.280 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.101 local terms energy: -75.564995 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 1.164 (S_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: 347 Temperature: 1.350000 Total energy: -274.281102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.281102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.675782 (E_RNA) where: Base-Base interactions energy: -193.280 where: short stacking energy: -83.510 Base-Backbone interact. energy: -0.005 local terms energy: -81.390809 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.395 (S_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: 348 Temperature: 0.900000 Total energy: -300.988856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.988856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.007712 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -88.393 Base-Backbone interact. energy: -0.012 local terms energy: -91.913192 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -299.401715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.401715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.534454 (E_RNA) where: Base-Base interactions energy: -206.571 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.589 local terms energy: -92.374841 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -292.567491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.662303 (E_RNA) where: Base-Base interactions energy: -203.055 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.001 local terms energy: -89.606754 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -291.737872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.737872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.782340 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.063 local terms energy: -98.932941 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -279.712211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.712211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.928494 (E_RNA) where: Base-Base interactions energy: -198.635 where: short stacking energy: -82.950 Base-Backbone interact. energy: 0.167 local terms energy: -81.459775 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -282.903484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.903484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.028950 (E_RNA) where: Base-Base interactions energy: -195.379 where: short stacking energy: -85.109 Base-Backbone interact. energy: 0.343 local terms energy: -87.992870 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -275.690276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.690276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.897881 (E_RNA) where: Base-Base interactions energy: -188.617 where: short stacking energy: -79.762 Base-Backbone interact. energy: -0.125 local terms energy: -87.155365 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -272.158222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.158222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.906632 (E_RNA) where: Base-Base interactions energy: -185.018 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.005 local terms energy: -87.883808 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.748 (S_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: 348 Temperature: 1.300000 Total energy: -260.995171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.995171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.535450 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -71.093 Base-Backbone interact. energy: 1.391 local terms energy: -88.739143 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.540 (S_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: 348 Temperature: 1.350000 Total energy: -257.006146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.006146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.878822 (E_RNA) where: Base-Base interactions energy: -180.127 where: short stacking energy: -72.833 Base-Backbone interact. energy: -0.193 local terms energy: -77.558456 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.873 (S_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: 349 Temperature: 0.900000 Total energy: -301.770576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.770576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.225481 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.568 local terms energy: -101.609150 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.455 (S_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: 349 Temperature: 0.950000 Total energy: -296.414143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.502507 (E_RNA) where: Base-Base interactions energy: -207.517 where: short stacking energy: -93.135 Base-Backbone interact. energy: -0.128 local terms energy: -88.858395 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -28.024 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -295.291710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.291710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.342731 (E_RNA) where: Base-Base interactions energy: -209.546 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.322 local terms energy: -85.474028 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -299.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.819885 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.156 local terms energy: -95.719736 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -285.381316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.381316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.463580 (E_RNA) where: Base-Base interactions energy: -196.219 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.083 local terms energy: -89.161649 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -279.419708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.419708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.193941 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.156 local terms energy: -82.752246 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.774 (S_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: 349 Temperature: 1.200000 Total energy: -286.693318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.693318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.711534 (E_RNA) where: Base-Base interactions energy: -200.642 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.001 local terms energy: -86.069383 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -24.281 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: 349 Temperature: 1.250000 Total energy: -264.375234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.375234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.384287 (E_RNA) where: Base-Base interactions energy: -190.010 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.134 local terms energy: -74.240182 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -239.522701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.522701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.568013 (E_RNA) where: Base-Base interactions energy: -160.126 where: short stacking energy: -62.323 Base-Backbone interact. energy: 1.894 local terms energy: -81.335564 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -21.395 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: 349 Temperature: 1.350000 Total energy: -263.196675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.196675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.669614 (E_RNA) where: Base-Base interactions energy: -182.708 where: short stacking energy: -72.931 Base-Backbone interact. energy: -0.223 local terms energy: -80.739154 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.473 (S_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: 350 Temperature: 0.900000 Total energy: -307.270242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.270242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.387859 (E_RNA) where: Base-Base interactions energy: -208.476 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.146 local terms energy: -98.766053 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -28.615 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -297.998382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.998382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.205730 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.324 local terms energy: -93.246640 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -298.247886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.247886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.407024 (E_RNA) where: Base-Base interactions energy: -201.878 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.286 local terms energy: -96.243370 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -25.877 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -295.913280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.913280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.945782 (E_RNA) where: Base-Base interactions energy: -204.389 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.001 local terms energy: -91.555604 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -23.792 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -281.236550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.236550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485451 (E_RNA) where: Base-Base interactions energy: -198.452 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.146 local terms energy: -82.887293 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -275.286001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.286001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.741980 (E_RNA) where: Base-Base interactions energy: -190.538 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.244 local terms energy: -84.960112 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.456 (S_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: 350 Temperature: 1.200000 Total energy: -284.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.409708 (E_RNA) where: Base-Base interactions energy: -201.962 where: short stacking energy: -88.697 Base-Backbone interact. energy: -0.033 local terms energy: -82.414584 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -273.595525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.595525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.692525 (E_RNA) where: Base-Base interactions energy: -184.705 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.003 local terms energy: -88.984536 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -23.780 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -266.629200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.629200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.975310 (E_RNA) where: Base-Base interactions energy: -184.867 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.002 local terms energy: -82.106365 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.346 (S_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: 350 Temperature: 1.350000 Total energy: -230.794269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.794269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.490777 (E_RNA) where: Base-Base interactions energy: -151.664 where: short stacking energy: -58.582 Base-Backbone interact. energy: -0.066 local terms energy: -79.760747 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.697 (S_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: 351 Temperature: 0.900000 Total energy: -299.356300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.356300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.573243 (E_RNA) where: Base-Base interactions energy: -202.930 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.000 local terms energy: -96.643196 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -25.067 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -297.594877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.594877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.721376 (E_RNA) where: Base-Base interactions energy: -219.715 where: short stacking energy: -89.906 Base-Backbone interact. energy: -0.053 local terms energy: -77.952968 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -26.059 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -290.816990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.816990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.864362 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.083 local terms energy: -94.103258 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -28.202 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -292.384081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.384081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.576191 (E_RNA) where: Base-Base interactions energy: -202.515 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.290 local terms energy: -89.771121 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -26.898 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -283.828990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.828990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.879992 (E_RNA) where: Base-Base interactions energy: -195.524 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.001 local terms energy: -88.354396 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -24.700 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -281.074088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.074088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.119474 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.438 local terms energy: -84.464283 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -23.602 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: 351 Temperature: 1.200000 Total energy: -275.441396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.441396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.569246 (E_RNA) where: Base-Base interactions energy: -189.874 where: short stacking energy: -81.626 Base-Backbone interact. energy: 1.546 local terms energy: -87.241337 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -25.935 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -272.658869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.999944 (E_RNA) where: Base-Base interactions energy: -182.359 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.005 local terms energy: -90.635242 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -24.250 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -266.636126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.636126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.687379 (E_RNA) where: Base-Base interactions energy: -185.348 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.432 local terms energy: -80.907472 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -26.935 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -236.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.905495 (E_RNA) where: Base-Base interactions energy: -161.375 where: short stacking energy: -62.424 Base-Backbone interact. energy: -1.093 local terms energy: -74.437784 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -301.534387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.534387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.782051 (E_RNA) where: Base-Base interactions energy: -203.755 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.001 local terms energy: -98.025471 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -298.809163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.809163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.202183 (E_RNA) where: Base-Base interactions energy: -206.054 where: short stacking energy: -88.134 Base-Backbone interact. energy: -0.089 local terms energy: -93.058876 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.393 (S_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: 352 Temperature: 1.000000 Total energy: -290.800250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.800250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.337242 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.606 local terms energy: -89.732211 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.537 (S_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: 352 Temperature: 1.050000 Total energy: -287.923349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.923349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982472 (E_RNA) where: Base-Base interactions energy: -204.430 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.158 local terms energy: -83.394558 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -27.345 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -285.277542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.277542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.528818 (E_RNA) where: Base-Base interactions energy: -195.221 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.003 local terms energy: -90.304802 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -285.542977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.645229 (E_RNA) where: Base-Base interactions energy: -191.821 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.183 local terms energy: -93.641748 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -23.599 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -280.112183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.112183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.179322 (E_RNA) where: Base-Base interactions energy: -195.462 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.001 local terms energy: -84.716865 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -26.129 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: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -277.607725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.607725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.849874 (E_RNA) where: Base-Base interactions energy: -183.286 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.774 local terms energy: -93.790043 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -271.782664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.782664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.091750 (E_RNA) where: Base-Base interactions energy: -181.535 where: short stacking energy: -82.759 Base-Backbone interact. energy: -0.005 local terms energy: -90.552234 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.309 (S_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: 352 Temperature: 1.350000 Total energy: -262.638413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.638413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.002390 (E_RNA) where: Base-Base interactions energy: -192.056 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.009 local terms energy: -70.937284 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.364 (S_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: 353 Temperature: 0.900000 Total energy: -299.220597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.220597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.484920 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.074 local terms energy: -96.529355 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -303.294323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.294323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.330284 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -88.307 Base-Backbone interact. energy: 0.337 local terms energy: -95.315327 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -29.424 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -291.240901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.240901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.617602 (E_RNA) where: Base-Base interactions energy: -200.129 where: short stacking energy: -85.045 Base-Backbone interact. energy: 0.004 local terms energy: -91.492525 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.377 (S_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: 353 Temperature: 1.050000 Total energy: -289.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.636672 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.099 local terms energy: -88.478301 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -287.197013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.197013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.745403 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.003 local terms energy: -91.553188 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.548 (S_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: 353 Temperature: 1.150000 Total energy: -280.695642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.695642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.719283 (E_RNA) where: Base-Base interactions energy: -197.055 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.005 local terms energy: -83.659858 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -26.266 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -273.910736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.910736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.379925 (E_RNA) where: Base-Base interactions energy: -187.391 where: short stacking energy: -81.159 Base-Backbone interact. energy: -0.530 local terms energy: -86.458322 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.469 (S_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: 353 Temperature: 1.250000 Total energy: -272.251521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.251521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.577213 (E_RNA) where: Base-Base interactions energy: -194.824 where: short stacking energy: -85.789 Base-Backbone interact. energy: -0.169 local terms energy: -77.583838 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.326 (S_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: 353 Temperature: 1.300000 Total energy: -278.652679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.652679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.667227 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.625 local terms energy: -83.087597 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -268.358945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.358945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.638002 (E_RNA) where: Base-Base interactions energy: -185.290 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.098 local terms energy: -83.249446 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -303.471324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.471324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.508444 (E_RNA) where: Base-Base interactions energy: -206.741 where: short stacking energy: -87.208 Base-Backbone interact. energy: -1.013 local terms energy: -95.754687 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -296.785768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.785768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.895159 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.006 local terms energy: -95.007343 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -291.978996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.978996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.239301 (E_RNA) where: Base-Base interactions energy: -200.289 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.418 local terms energy: -91.532740 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -289.823111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.823111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.126690 (E_RNA) where: Base-Base interactions energy: -200.897 where: short stacking energy: -86.745 Base-Backbone interact. energy: -0.290 local terms energy: -88.940154 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -284.602768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.602768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.704358 (E_RNA) where: Base-Base interactions energy: -202.954 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.283 local terms energy: -81.466511 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -281.092285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.092285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.277738 (E_RNA) where: Base-Base interactions energy: -195.391 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.003 local terms energy: -85.883603 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -285.257129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.435562 (E_RNA) where: Base-Base interactions energy: -201.731 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.010 local terms energy: -83.694405 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -277.873755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.873755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.123318 (E_RNA) where: Base-Base interactions energy: -193.894 where: short stacking energy: -86.049 Base-Backbone interact. energy: -0.004 local terms energy: -84.225755 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -268.963867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.963867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.332779 (E_RNA) where: Base-Base interactions energy: -190.501 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.464 local terms energy: -78.367680 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.369 (S_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: 354 Temperature: 1.350000 Total energy: -255.678694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.678694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.348736 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -75.302 Base-Backbone interact. energy: 2.150 local terms energy: -85.172796 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.670 (S_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: 355 Temperature: 0.900000 Total energy: -307.823161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.823161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.959746 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.005 local terms energy: -97.708060 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -29.125 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -305.317649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.317649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.509799 (E_RNA) where: Base-Base interactions energy: -209.842 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.366 local terms energy: -95.301545 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -29.053 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -293.137147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.137147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.598727 (E_RNA) where: Base-Base interactions energy: -204.628 where: short stacking energy: -86.079 Base-Backbone interact. energy: -0.212 local terms energy: -88.758308 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.462 (S_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: 355 Temperature: 1.050000 Total energy: -290.194821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.194821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.368256 (E_RNA) where: Base-Base interactions energy: -200.578 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.304 local terms energy: -89.486962 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -287.871677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.871677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.991155 (E_RNA) where: Base-Base interactions energy: -196.521 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.139 local terms energy: -91.330920 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -27.840 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -271.549502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.549502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.997458 (E_RNA) where: Base-Base interactions energy: -192.029 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.190 local terms energy: -79.779247 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -278.194318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.194318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.221904 (E_RNA) where: Base-Base interactions energy: -193.895 where: short stacking energy: -82.163 Base-Backbone interact. energy: 0.201 local terms energy: -84.528480 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -271.868496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.868496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.023324 (E_RNA) where: Base-Base interactions energy: -189.930 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.130 local terms energy: -81.963120 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -27.421 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -272.180455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.180455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.316497 (E_RNA) where: Base-Base interactions energy: -194.529 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.101 local terms energy: -77.686571 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -27.576 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -253.918590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.918590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.873232 (E_RNA) where: Base-Base interactions energy: -176.380 where: short stacking energy: -81.781 Base-Backbone interact. energy: -0.485 local terms energy: -78.008040 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.955 (S_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: 356 Temperature: 0.900000 Total energy: -303.751203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.751203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895896 (E_RNA) where: Base-Base interactions energy: -207.701 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.098 local terms energy: -96.097099 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -300.944750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.944750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.043251 (E_RNA) where: Base-Base interactions energy: -205.822 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.014 local terms energy: -95.207716 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -293.589705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.589705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.706567 (E_RNA) where: Base-Base interactions energy: -199.773 where: short stacking energy: -83.798 Base-Backbone interact. energy: -0.002 local terms energy: -93.932003 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -24.714 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -287.015371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.015371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.175982 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -80.354 Base-Backbone interact. energy: -0.125 local terms energy: -89.620926 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.280 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -282.329931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.329931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.757005 (E_RNA) where: Base-Base interactions energy: -194.031 where: short stacking energy: -81.414 Base-Backbone interact. energy: -1.166 local terms energy: -87.559994 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.427 (S_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: 356 Temperature: 1.150000 Total energy: -276.387555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.387555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.424240 (E_RNA) where: Base-Base interactions energy: -195.413 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.454 local terms energy: -80.557423 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -281.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.889801 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.020 local terms energy: -87.235828 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -272.021959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.021959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.377827 (E_RNA) where: Base-Base interactions energy: -189.002 where: short stacking energy: -81.673 Base-Backbone interact. energy: -0.001 local terms energy: -83.374968 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -265.583592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.583592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.716886 (E_RNA) where: Base-Base interactions energy: -187.523 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.413 local terms energy: -78.781513 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 1.133 (S_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: 356 Temperature: 1.350000 Total energy: -261.137492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.137492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.371591 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.085 local terms energy: -76.942499 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -302.044281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.044281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.136881 (E_RNA) where: Base-Base interactions energy: -205.204 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.003 local terms energy: -96.930068 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -28.524 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -302.871791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.871791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.911899 (E_RNA) where: Base-Base interactions energy: -206.189 where: short stacking energy: -89.495 Base-Backbone interact. energy: -0.002 local terms energy: -96.721068 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -296.462045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.462045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.526859 (E_RNA) where: Base-Base interactions energy: -203.614 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.002 local terms energy: -92.910469 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -25.017 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -294.135928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.135928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.501195 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.051 local terms energy: -91.023177 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -286.568389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.568389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.670656 (E_RNA) where: Base-Base interactions energy: -204.960 where: short stacking energy: -82.356 Base-Backbone interact. energy: 1.051 local terms energy: -82.761523 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -288.397904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.397904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.618224 (E_RNA) where: Base-Base interactions energy: -194.692 where: short stacking energy: -85.347 Base-Backbone interact. energy: -0.002 local terms energy: -93.924295 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.220 (S_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: 357 Temperature: 1.200000 Total energy: -273.166804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.166804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267361 (E_RNA) where: Base-Base interactions energy: -194.331 where: short stacking energy: -82.746 Base-Backbone interact. energy: 0.823 local terms energy: -79.759567 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -279.316248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.316248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.434972 (E_RNA) where: Base-Base interactions energy: -195.259 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.217 local terms energy: -83.959251 where: bonds (distance) C4'-P energy: -5.705 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -266.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.864928 (E_RNA) where: Base-Base interactions energy: -194.864 where: short stacking energy: -82.590 Base-Backbone interact. energy: 4.176 local terms energy: -76.176767 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -253.255738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.255738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.399783 (E_RNA) where: Base-Base interactions energy: -179.693 where: short stacking energy: -76.541 Base-Backbone interact. energy: 3.387 local terms energy: -77.093993 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -301.947558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.947558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.032949 (E_RNA) where: Base-Base interactions energy: -206.210 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.212 local terms energy: -95.611116 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -25.628 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -299.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.258813 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -93.336 Base-Backbone interact. energy: 0.317 local terms energy: -86.313634 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -296.852618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.852618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.191165 (E_RNA) where: Base-Base interactions energy: -203.871 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.134 local terms energy: -93.186300 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -299.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.763708 (E_RNA) where: Base-Base interactions energy: -206.016 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.077 local terms energy: -93.671022 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -28.358 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: 358 Temperature: 1.100000 Total energy: -282.798904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.798904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.114222 (E_RNA) where: Base-Base interactions energy: -195.841 where: short stacking energy: -83.503 Base-Backbone interact. energy: -0.229 local terms energy: -87.044226 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -274.747198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.747198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.016672 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.024 local terms energy: -85.419958 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -23.803 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -277.058082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.058082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.365034 (E_RNA) where: Base-Base interactions energy: -192.239 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.245 local terms energy: -84.881653 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -268.047954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.047954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267118 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -81.361 Base-Backbone interact. energy: -0.012 local terms energy: -78.665669 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.219 (S_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: 358 Temperature: 1.300000 Total energy: -275.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.792225 (E_RNA) where: Base-Base interactions energy: -190.475 where: short stacking energy: -78.798 Base-Backbone interact. energy: -0.004 local terms energy: -85.313035 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -265.472924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.472924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593593 (E_RNA) where: Base-Base interactions energy: -181.839 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.101 local terms energy: -83.653310 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -307.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.442547 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.001 local terms energy: -97.211177 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -301.704043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.704043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.034625 (E_RNA) where: Base-Base interactions energy: -210.546 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.285 local terms energy: -91.202905 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.331 (S_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: 359 Temperature: 1.000000 Total energy: -287.897239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.897239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.082862 (E_RNA) where: Base-Base interactions energy: -200.391 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.006 local terms energy: -87.684961 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -21.114 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -293.550875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.550875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587218 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.103 local terms energy: -87.419592 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -287.129911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.129911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.196085 (E_RNA) where: Base-Base interactions energy: -204.199 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.067 local terms energy: -82.930471 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -286.405335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.405335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.443532 (E_RNA) where: Base-Base interactions energy: -205.169 where: short stacking energy: -90.132 Base-Backbone interact. energy: -0.211 local terms energy: -81.063318 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -280.221837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.221837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411378 (E_RNA) where: Base-Base interactions energy: -192.887 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.215 local terms energy: -87.310091 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -27.543 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: 359 Temperature: 1.250000 Total energy: -276.437254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.437254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.664111 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -82.608 Base-Backbone interact. energy: 0.781 local terms energy: -89.773860 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -262.984032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.984032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.262136 (E_RNA) where: Base-Base interactions energy: -189.004 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.006 local terms energy: -74.251212 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -10.584 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -219.205685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.205685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.052712 (E_RNA) where: Base-Base interactions energy: -143.742 where: short stacking energy: -56.402 Base-Backbone interact. energy: -0.007 local terms energy: -76.303972 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -22.369 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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -304.749983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.749983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.052708 (E_RNA) where: Base-Base interactions energy: -205.859 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.498 local terms energy: -98.695921 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.303 (S_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: 360 Temperature: 0.950000 Total energy: -296.471151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.471151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.715350 (E_RNA) where: Base-Base interactions energy: -205.306 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.116 local terms energy: -91.292720 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -300.012596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389174 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.004 local terms energy: -100.112632 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.377 (S_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: 360 Temperature: 1.050000 Total energy: -293.933074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.933074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.224657 (E_RNA) where: Base-Base interactions energy: -204.168 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.918 local terms energy: -89.138659 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -285.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.699587 (E_RNA) where: Base-Base interactions energy: -195.526 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.278 local terms energy: -90.895538 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.736 (S_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: 360 Temperature: 1.150000 Total energy: -282.233808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.233808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.595205 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.011 local terms energy: -85.915882 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.361 (S_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: 360 Temperature: 1.200000 Total energy: -274.050094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.050094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.376204 (E_RNA) where: Base-Base interactions energy: -186.011 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.001 local terms energy: -88.364214 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.326 (S_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: 360 Temperature: 1.250000 Total energy: -277.216623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.216623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.389475 (E_RNA) where: Base-Base interactions energy: -191.622 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.031 local terms energy: -85.735999 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -262.797738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.797738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156152 (E_RNA) where: Base-Base interactions energy: -187.740 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.486 local terms energy: -74.930703 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -24.215 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -263.695903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.695903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.886661 (E_RNA) where: Base-Base interactions energy: -184.510 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.067 local terms energy: -79.309216 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -304.008272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.008272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.069419 (E_RNA) where: Base-Base interactions energy: -212.301 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.115 local terms energy: -91.653389 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -297.728424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.728424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.776736 (E_RNA) where: Base-Base interactions energy: -205.777 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.023 local terms energy: -91.977106 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -290.054959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.054959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.633703 (E_RNA) where: Base-Base interactions energy: -202.485 where: short stacking energy: -87.637 Base-Backbone interact. energy: -0.004 local terms energy: -88.144618 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.579 (S_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: 361 Temperature: 1.050000 Total energy: -290.328716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.328716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.563491 (E_RNA) where: Base-Base interactions energy: -198.670 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.048 local terms energy: -91.845499 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -285.426104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.426104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.512934 (E_RNA) where: Base-Base interactions energy: -196.077 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.259 local terms energy: -89.177097 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -283.059584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.059584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.070603 (E_RNA) where: Base-Base interactions energy: -196.273 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.011 local terms energy: -86.787005 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -279.575368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.575368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726969 (E_RNA) where: Base-Base interactions energy: -188.621 where: short stacking energy: -76.198 Base-Backbone interact. energy: -0.548 local terms energy: -90.558613 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -281.998594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.290639 (E_RNA) where: Base-Base interactions energy: -196.506 where: short stacking energy: -82.606 Base-Backbone interact. energy: -0.388 local terms energy: -85.396812 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -268.275177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.275177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.888214 (E_RNA) where: Base-Base interactions energy: -185.970 where: short stacking energy: -81.557 Base-Backbone interact. energy: -0.081 local terms energy: -82.838063 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.613 (S_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: 361 Temperature: 1.350000 Total energy: -260.720938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.720938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.129524 (E_RNA) where: Base-Base interactions energy: -190.944 where: short stacking energy: -82.579 Base-Backbone interact. energy: 0.776 local terms energy: -70.961670 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -4.309 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -23.455 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -308.556831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.556831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.743207 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.123 local terms energy: -99.157445 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -29.014 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -297.714387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.714387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815861 (E_RNA) where: Base-Base interactions energy: -196.046 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.692 local terms energy: -101.077475 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -27.452 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -292.896194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.896194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.257677 (E_RNA) where: Base-Base interactions energy: -201.048 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.742 local terms energy: -91.467876 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.361 (S_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: 362 Temperature: 1.050000 Total energy: -284.160633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.160633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.196058 (E_RNA) where: Base-Base interactions energy: -203.223 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.683 local terms energy: -80.290052 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -25.071 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -285.412576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.412576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.741461 (E_RNA) where: Base-Base interactions energy: -196.882 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.103 local terms energy: -88.756927 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -275.216169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.216169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.622863 (E_RNA) where: Base-Base interactions energy: -193.003 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.650 local terms energy: -81.970438 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -280.611174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.611174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.848635 (E_RNA) where: Base-Base interactions energy: -200.088 where: short stacking energy: -85.008 Base-Backbone interact. energy: 0.501 local terms energy: -81.262116 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.237 (S_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: 362 Temperature: 1.250000 Total energy: -278.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.372277 (E_RNA) where: Base-Base interactions energy: -192.299 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.068 local terms energy: -86.005548 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -22.921 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -263.886598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.886598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.125615 (E_RNA) where: Base-Base interactions energy: -179.195 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.247 local terms energy: -84.683369 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -271.288425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.288425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.999879 (E_RNA) where: Base-Base interactions energy: -184.052 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.308 local terms energy: -87.639223 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.711 (S_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: 363 Temperature: 0.900000 Total energy: -301.711909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.711909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.866705 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.000 local terms energy: -101.333478 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -26.028 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -298.031947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.031947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.094724 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.001 local terms energy: -92.085299 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -300.114210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.114210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.214803 (E_RNA) where: Base-Base interactions energy: -210.603 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.343 local terms energy: -89.268251 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -29.670 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -298.262383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.262383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.447121 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.091 local terms energy: -90.701682 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -287.245023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.245023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.300634 (E_RNA) where: Base-Base interactions energy: -194.431 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.182 local terms energy: -92.687574 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -28.259 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: 363 Temperature: 1.150000 Total energy: -287.339019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.339019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.776145 (E_RNA) where: Base-Base interactions energy: -203.254 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.000 local terms energy: -84.521995 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.437 (S_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: 363 Temperature: 1.200000 Total energy: -282.167128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.167128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.336110 (E_RNA) where: Base-Base interactions energy: -196.016 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.151 local terms energy: -86.168684 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -272.527315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.527315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.596925 (E_RNA) where: Base-Base interactions energy: -187.938 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.171 local terms energy: -84.487958 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -28.208 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -277.458627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.458627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732562 (E_RNA) where: Base-Base interactions energy: -193.392 where: short stacking energy: -77.747 Base-Backbone interact. energy: -0.077 local terms energy: -84.262781 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.274 (S_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: 363 Temperature: 1.350000 Total energy: -268.858619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.858619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.964378 (E_RNA) where: Base-Base interactions energy: -190.850 where: short stacking energy: -76.254 Base-Backbone interact. energy: 1.186 local terms energy: -79.300328 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -24.424 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -302.262952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.262952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.393018 (E_RNA) where: Base-Base interactions energy: -202.221 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.071 local terms energy: -100.100860 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -25.976 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -299.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.533495 (E_RNA) where: Base-Base interactions energy: -203.734 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.132 local terms energy: -95.666904 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -294.800123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.800123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.017101 (E_RNA) where: Base-Base interactions energy: -202.626 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.412 local terms energy: -91.978590 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -29.231 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -293.310084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.310084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.450948 (E_RNA) where: Base-Base interactions energy: -200.693 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.005 local terms energy: -92.752693 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -286.171230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.171230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.224844 (E_RNA) where: Base-Base interactions energy: -206.693 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.076 local terms energy: -79.455064 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -282.756684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.756684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.904880 (E_RNA) where: Base-Base interactions energy: -194.039 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.001 local terms energy: -88.864499 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.824 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -280.099303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.099303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.303378 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -85.834 Base-Backbone interact. energy: 0.255 local terms energy: -80.686855 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -277.638905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.638905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.069139 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.017 local terms energy: -90.225796 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.430 (S_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: 364 Temperature: 1.300000 Total energy: -270.366321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.366321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.827508 (E_RNA) where: Base-Base interactions energy: -190.769 where: short stacking energy: -85.754 Base-Backbone interact. energy: -0.167 local terms energy: -79.891565 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -24.770 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -260.678034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.678034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.896356 (E_RNA) where: Base-Base interactions energy: -176.848 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.136 local terms energy: -83.912804 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -302.208500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.208500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.477103 (E_RNA) where: Base-Base interactions energy: -207.363 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.217 local terms energy: -94.896718 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -25.638 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -296.621528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.621528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965190 (E_RNA) where: Base-Base interactions energy: -205.476 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.290 local terms energy: -91.198781 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.344 (S_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: 365 Temperature: 1.000000 Total energy: -292.364113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.364113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.392139 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -84.459 Base-Backbone interact. energy: -0.602 local terms energy: -82.622950 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -287.859762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.859762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.867181 (E_RNA) where: Base-Base interactions energy: -200.857 where: short stacking energy: -85.423 Base-Backbone interact. energy: -0.004 local terms energy: -87.006394 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -24.624 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: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -282.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.740809 (E_RNA) where: Base-Base interactions energy: -193.445 where: short stacking energy: -82.841 Base-Backbone interact. energy: -0.073 local terms energy: -89.222442 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -22.004 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -279.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.723628 (E_RNA) where: Base-Base interactions energy: -188.438 where: short stacking energy: -80.657 Base-Backbone interact. energy: -0.145 local terms energy: -91.140209 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -278.475753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.475753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.703463 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.066 local terms energy: -79.251654 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -285.109871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.109871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.265815 (E_RNA) where: Base-Base interactions energy: -199.007 where: short stacking energy: -88.664 Base-Backbone interact. energy: 2.400 local terms energy: -88.658524 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -277.179965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.179965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.773237 (E_RNA) where: Base-Base interactions energy: -187.071 where: short stacking energy: -77.453 Base-Backbone interact. energy: -0.798 local terms energy: -89.904333 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.593 (S_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: 365 Temperature: 1.350000 Total energy: -260.997768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.997768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.332646 (E_RNA) where: Base-Base interactions energy: -177.604 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.242 local terms energy: -83.486910 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.335 (S_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: 366 Temperature: 0.900000 Total energy: -299.785769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.785769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.840873 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -90.794 Base-Backbone interact. energy: -0.293 local terms energy: -93.786671 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -26.172 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: 366 Temperature: 0.950000 Total energy: -298.300140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.300140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500535 (E_RNA) where: Base-Base interactions energy: -204.914 where: short stacking energy: -89.667 Base-Backbone interact. energy: -0.082 local terms energy: -93.505186 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.200 (S_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: 366 Temperature: 1.000000 Total energy: -293.961529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.961529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.118023 (E_RNA) where: Base-Base interactions energy: -201.372 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.157 local terms energy: -92.589854 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -26.595 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -295.476566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.476566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.519169 (E_RNA) where: Base-Base interactions energy: -206.735 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.001 local terms energy: -88.783018 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -26.353 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: 366 Temperature: 1.100000 Total energy: -292.386577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.386577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.516469 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -88.958 Base-Backbone interact. energy: -0.253 local terms energy: -88.586959 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -27.327 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -283.086275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.086275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.180996 (E_RNA) where: Base-Base interactions energy: -198.034 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.030 local terms energy: -85.116834 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -24.640 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -278.371892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.371892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.455586 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.121 local terms energy: -89.407315 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -27.626 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -277.339293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.339293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.675874 (E_RNA) where: Base-Base interactions energy: -188.165 where: short stacking energy: -80.998 Base-Backbone interact. energy: 0.050 local terms energy: -89.561277 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -265.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761550 (E_RNA) where: Base-Base interactions energy: -178.838 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.001 local terms energy: -86.923217 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.454 (S_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: 366 Temperature: 1.350000 Total energy: -261.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865728 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.005 local terms energy: -79.384400 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -304.062891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.062891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.137098 (E_RNA) where: Base-Base interactions energy: -207.229 where: short stacking energy: -86.334 Base-Backbone interact. energy: 0.733 local terms energy: -97.640542 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -295.611871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.719895 (E_RNA) where: Base-Base interactions energy: -195.106 where: short stacking energy: -80.172 Base-Backbone interact. energy: -0.759 local terms energy: -99.855223 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -27.315 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: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -295.243125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.243125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.576009 (E_RNA) where: Base-Base interactions energy: -200.766 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.000 local terms energy: -94.809999 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -289.838060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.838060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.271945 (E_RNA) where: Base-Base interactions energy: -195.252 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.012 local terms energy: -95.008692 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.434 (S_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: 367 Temperature: 1.100000 Total energy: -289.134084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.134084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.312029 (E_RNA) where: Base-Base interactions energy: -197.172 where: short stacking energy: -83.097 Base-Backbone interact. energy: -0.409 local terms energy: -91.730463 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -289.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.039223 (E_RNA) where: Base-Base interactions energy: -200.472 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.044 local terms energy: -88.523132 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -280.565157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.565157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.683485 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.926 local terms energy: -81.968062 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -277.483044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.483044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159168 (E_RNA) where: Base-Base interactions energy: -185.124 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.126 local terms energy: -92.909304 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.676 (S_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: 367 Temperature: 1.300000 Total energy: -258.314454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.314454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.423740 (E_RNA) where: Base-Base interactions energy: -175.889 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.094 local terms energy: -82.440837 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -23.809 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -263.260792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.260792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.645021 (E_RNA) where: Base-Base interactions energy: -179.485 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.043 local terms energy: -84.117155 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -299.424589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.424589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.495358 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -86.626 Base-Backbone interact. energy: -0.178 local terms energy: -92.798238 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -295.024782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.024782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.276655 (E_RNA) where: Base-Base interactions energy: -197.843 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.258 local terms energy: -97.175264 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -23.635 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: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -303.244851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.244851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375763 (E_RNA) where: Base-Base interactions energy: -212.658 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.000 local terms energy: -90.717206 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -25.102 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -288.946486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.946486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.268420 (E_RNA) where: Base-Base interactions energy: -199.774 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.001 local terms energy: -89.492543 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.322 (S_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: 368 Temperature: 1.100000 Total energy: -280.728355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.728355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.937854 (E_RNA) where: Base-Base interactions energy: -193.440 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.004 local terms energy: -87.494270 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.209 (S_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: 368 Temperature: 1.150000 Total energy: -284.390937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.390937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.574292 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.579 local terms energy: -92.574378 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -25.978 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: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -285.118891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.118891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.337307 (E_RNA) where: Base-Base interactions energy: -193.233 where: short stacking energy: -83.097 Base-Backbone interact. energy: -0.001 local terms energy: -92.103216 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -274.898132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940797 (E_RNA) where: Base-Base interactions energy: -190.485 where: short stacking energy: -79.561 Base-Backbone interact. energy: 0.235 local terms energy: -84.690909 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -268.008667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.008667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.132840 (E_RNA) where: Base-Base interactions energy: -184.803 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.290 local terms energy: -83.039345 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -26.211 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -261.950069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.950069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.035861 (E_RNA) where: Base-Base interactions energy: -183.798 where: short stacking energy: -79.215 Base-Backbone interact. energy: -0.002 local terms energy: -78.236287 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -3.295 tors. eta vs tors. theta energy: -24.992 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -306.256537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.256537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.297498 (E_RNA) where: Base-Base interactions energy: -210.608 where: short stacking energy: -89.248 Base-Backbone interact. energy: -0.575 local terms energy: -95.114340 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -29.269 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -293.552814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.552814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.876825 (E_RNA) where: Base-Base interactions energy: -201.164 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.655 local terms energy: -92.057892 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -293.531632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.531632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.753296 (E_RNA) where: Base-Base interactions energy: -202.699 where: short stacking energy: -90.531 Base-Backbone interact. energy: 0.003 local terms energy: -91.057644 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -23.059 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -290.735441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.735441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.657200 (E_RNA) where: Base-Base interactions energy: -197.638 where: short stacking energy: -86.111 Base-Backbone interact. energy: -0.044 local terms energy: -93.974986 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.922 (S_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: 369 Temperature: 1.100000 Total energy: -285.223124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.223124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.318865 (E_RNA) where: Base-Base interactions energy: -194.681 where: short stacking energy: -77.245 Base-Backbone interact. energy: -0.006 local terms energy: -90.632226 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -282.588502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.588502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.852018 (E_RNA) where: Base-Base interactions energy: -193.050 where: short stacking energy: -80.902 Base-Backbone interact. energy: -0.445 local terms energy: -89.357344 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -274.084523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.084523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.100094 (E_RNA) where: Base-Base interactions energy: -192.178 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.196 local terms energy: -81.726166 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -272.023617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.023617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.173970 (E_RNA) where: Base-Base interactions energy: -191.707 where: short stacking energy: -76.120 Base-Backbone interact. energy: 1.815 local terms energy: -82.281583 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -263.157329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.157329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.611662 (E_RNA) where: Base-Base interactions energy: -180.511 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.002 local terms energy: -83.098330 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.454 (S_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: 369 Temperature: 1.350000 Total energy: -256.185467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.185467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.522491 (E_RNA) where: Base-Base interactions energy: -177.911 where: short stacking energy: -77.221 Base-Backbone interact. energy: 0.212 local terms energy: -78.823368 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -300.301389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.301389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.543889 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.222 local terms energy: -92.637015 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.243 (S_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: 370 Temperature: 0.950000 Total energy: -297.198528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.198528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.198528 (E_RNA) where: Base-Base interactions energy: -206.363 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.613 local terms energy: -90.223263 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.000000 Total energy: -293.034556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.034556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.079511 (E_RNA) where: Base-Base interactions energy: -198.792 where: short stacking energy: -86.968 Base-Backbone interact. energy: -0.140 local terms energy: -94.147407 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -295.434054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.434054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.475622 (E_RNA) where: Base-Base interactions energy: -204.353 where: short stacking energy: -87.000 Base-Backbone interact. energy: 0.584 local terms energy: -91.706183 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -285.560635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.560635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.675421 (E_RNA) where: Base-Base interactions energy: -193.998 where: short stacking energy: -77.122 Base-Backbone interact. energy: 0.922 local terms energy: -92.599079 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -287.209604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.209604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.370563 (E_RNA) where: Base-Base interactions energy: -196.310 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.010 local terms energy: -91.050551 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -276.900577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.900577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.017382 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -86.733 Base-Backbone interact. energy: -0.009 local terms energy: -79.880353 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -26.269 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -275.222207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.361682 (E_RNA) where: Base-Base interactions energy: -182.375 where: short stacking energy: -71.795 Base-Backbone interact. energy: -0.001 local terms energy: -92.985312 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -253.788498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.788498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.201677 (E_RNA) where: Base-Base interactions energy: -176.335 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.034 local terms energy: -77.832032 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.413 (S_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: 370 Temperature: 1.350000 Total energy: -267.694262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.694262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.821299 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -77.273 Base-Backbone interact. energy: -0.751 local terms energy: -83.857989 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -300.634647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.634647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.867841 (E_RNA) where: Base-Base interactions energy: -206.049 where: short stacking energy: -88.987 Base-Backbone interact. energy: -0.004 local terms energy: -94.814394 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -295.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.767872 (E_RNA) where: Base-Base interactions energy: -203.419 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.557 local terms energy: -91.792203 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -293.769139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.769139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.202666 (E_RNA) where: Base-Base interactions energy: -199.020 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.222 local terms energy: -94.960779 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.434 (S_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: 371 Temperature: 1.050000 Total energy: -288.398852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.398852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.943048 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.002 local terms energy: -85.067886 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.544 (S_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: 371 Temperature: 1.100000 Total energy: -284.803387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.803387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.890112 (E_RNA) where: Base-Base interactions energy: -207.115 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.285 local terms energy: -77.490038 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -7.796 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -280.189050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.189050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.224235 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.463 local terms energy: -84.303811 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -284.337071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.337071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.388215 (E_RNA) where: Base-Base interactions energy: -192.219 where: short stacking energy: -80.477 Base-Backbone interact. energy: -0.288 local terms energy: -91.881125 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -273.162833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267442 (E_RNA) where: Base-Base interactions energy: -192.286 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.000 local terms energy: -80.981467 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -228.348539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.348539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.461530 (E_RNA) where: Base-Base interactions energy: -159.038 where: short stacking energy: -62.476 Base-Backbone interact. energy: -0.141 local terms energy: -71.282203 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -246.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.084025 (E_RNA) where: Base-Base interactions energy: -177.382 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.007 local terms energy: -70.695461 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 1.090 (S_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: 372 Temperature: 0.900000 Total energy: -305.239665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.239665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.385120 (E_RNA) where: Base-Base interactions energy: -205.881 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.075 local terms energy: -99.429046 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -298.390156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.390156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.474078 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.074 local terms energy: -96.675090 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -27.642 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -290.445578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.445578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.529663 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -86.879 Base-Backbone interact. energy: -0.222 local terms energy: -92.696993 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -290.914111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.914111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.914111 (E_RNA) where: Base-Base interactions energy: -207.790 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.102 local terms energy: -83.023003 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -288.598866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.598866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.302036 (E_RNA) where: Base-Base interactions energy: -196.653 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.008 local terms energy: -92.641796 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.703 (S_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: 372 Temperature: 1.150000 Total energy: -279.982511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.982511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.253215 (E_RNA) where: Base-Base interactions energy: -194.287 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.002 local terms energy: -85.963956 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -271.491179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.491179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.025858 (E_RNA) where: Base-Base interactions energy: -186.464 where: short stacking energy: -77.077 Base-Backbone interact. energy: -0.401 local terms energy: -85.160865 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 0.535 (S_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: 372 Temperature: 1.250000 Total energy: -275.466879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.466879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.872305 (E_RNA) where: Base-Base interactions energy: -199.284 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.046 local terms energy: -76.542234 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.405 (S_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: 372 Temperature: 1.300000 Total energy: -270.376813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.376813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.189603 (E_RNA) where: Base-Base interactions energy: -194.311 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.004 local terms energy: -76.873931 where: bonds (distance) C4'-P energy: -8.493 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.813 (S_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: 372 Temperature: 1.350000 Total energy: -230.135573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.135573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.906341 (E_RNA) where: Base-Base interactions energy: -154.420 where: short stacking energy: -58.762 Base-Backbone interact. energy: -0.070 local terms energy: -77.415740 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 1.771 (S_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: 373 Temperature: 0.900000 Total energy: -309.194061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.194061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.605239 (E_RNA) where: Base-Base interactions energy: -208.885 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.319 local terms energy: -100.401025 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.411 (S_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: 373 Temperature: 0.950000 Total energy: -292.083495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.295869 (E_RNA) where: Base-Base interactions energy: -198.039 where: short stacking energy: -83.110 Base-Backbone interact. energy: -1.246 local terms energy: -93.011421 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -295.122331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.122331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.166041 (E_RNA) where: Base-Base interactions energy: -202.423 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.097 local terms energy: -92.645860 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -287.307608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.307608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.335752 (E_RNA) where: Base-Base interactions energy: -196.978 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.007 local terms energy: -90.351472 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -290.474390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.474390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.597293 (E_RNA) where: Base-Base interactions energy: -202.466 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.081 local terms energy: -88.050810 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -26.279 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: 373 Temperature: 1.150000 Total energy: -280.563716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.563716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.881956 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.444 local terms energy: -91.138372 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -274.377605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.592397 (E_RNA) where: Base-Base interactions energy: -189.698 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.641 local terms energy: -84.253648 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -268.579023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.579023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.822500 (E_RNA) where: Base-Base interactions energy: -179.892 where: short stacking energy: -76.823 Base-Backbone interact. energy: 0.518 local terms energy: -89.448579 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.243 (S_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: 373 Temperature: 1.300000 Total energy: -267.255704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.255704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.359099 (E_RNA) where: Base-Base interactions energy: -181.759 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.173 local terms energy: -85.427627 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -245.292460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.292460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.458647 (E_RNA) where: Base-Base interactions energy: -169.310 where: short stacking energy: -66.695 Base-Backbone interact. energy: -0.013 local terms energy: -76.135610 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -10.081 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -305.665408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.665408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.703104 (E_RNA) where: Base-Base interactions energy: -204.486 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.076 local terms energy: -101.141242 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -295.754784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.754784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.915543 (E_RNA) where: Base-Base interactions energy: -199.786 where: short stacking energy: -83.647 Base-Backbone interact. energy: 0.118 local terms energy: -96.247459 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -24.267 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -295.062813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.062813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.099797 (E_RNA) where: Base-Base interactions energy: -206.724 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.046 local terms energy: -88.330114 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -24.760 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -290.146504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.146504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.165916 (E_RNA) where: Base-Base interactions energy: -200.317 where: short stacking energy: -82.622 Base-Backbone interact. energy: -0.006 local terms energy: -89.843292 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -275.172528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.436067 (E_RNA) where: Base-Base interactions energy: -196.013 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.041 local terms energy: -79.381599 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -285.400203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.400203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.549204 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.001 local terms energy: -87.338108 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -274.528274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.528274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.865604 (E_RNA) where: Base-Base interactions energy: -193.893 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.009 local terms energy: -80.963043 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -273.662148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.662148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.751010 (E_RNA) where: Base-Base interactions energy: -195.123 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.488 local terms energy: -78.139603 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -248.521542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.521542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.449826 (E_RNA) where: Base-Base interactions energy: -169.485 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.036 local terms energy: -79.929159 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.928 (S_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: 374 Temperature: 1.350000 Total energy: -263.283198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.283198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.402905 (E_RNA) where: Base-Base interactions energy: -183.538 where: short stacking energy: -73.629 Base-Backbone interact. energy: 1.508 local terms energy: -81.372298 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -23.200 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -303.224201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.224201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.334243 (E_RNA) where: Base-Base interactions energy: -209.474 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.002 local terms energy: -93.858007 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -302.655517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.003934 (E_RNA) where: Base-Base interactions energy: -209.499 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.003 local terms energy: -93.502226 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.348 (S_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: 375 Temperature: 1.000000 Total energy: -287.148109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.148109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.212447 (E_RNA) where: Base-Base interactions energy: -190.132 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.087 local terms energy: -96.993679 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -26.144 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -288.625864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.625864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.881887 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.005 local terms energy: -91.597106 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -287.326213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.573895 (E_RNA) where: Base-Base interactions energy: -194.003 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.004 local terms energy: -93.566816 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -282.660616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.660616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.157527 (E_RNA) where: Base-Base interactions energy: -193.538 where: short stacking energy: -82.289 Base-Backbone interact. energy: -0.101 local terms energy: -89.518682 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -277.567071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.567071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.787264 (E_RNA) where: Base-Base interactions energy: -196.318 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.006 local terms energy: -81.462795 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.220 (S_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: 375 Temperature: 1.250000 Total energy: -265.440067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.440067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.468399 (E_RNA) where: Base-Base interactions energy: -188.305 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.101 local terms energy: -77.062013 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -270.084875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.084875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.176611 (E_RNA) where: Base-Base interactions energy: -195.832 where: short stacking energy: -84.409 Base-Backbone interact. energy: -0.119 local terms energy: -74.224929 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -242.776053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.776053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.288542 (E_RNA) where: Base-Base interactions energy: -177.335 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.010 local terms energy: -65.943737 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -3.191 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.512 (S_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: 376 Temperature: 0.900000 Total energy: -301.406474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.536298 (E_RNA) where: Base-Base interactions energy: -212.440 where: short stacking energy: -89.876 Base-Backbone interact. energy: -1.417 local terms energy: -87.679418 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -25.896 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -297.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.237607 (E_RNA) where: Base-Base interactions energy: -201.348 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.286 local terms energy: -95.603068 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -293.220156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.220156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.231797 (E_RNA) where: Base-Base interactions energy: -194.181 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.098 local terms energy: -98.953471 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -28.357 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -290.385513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.385513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.759933 (E_RNA) where: Base-Base interactions energy: -205.075 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.098 local terms energy: -85.587040 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.374 (S_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: 376 Temperature: 1.100000 Total energy: -286.049747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.049747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.228071 (E_RNA) where: Base-Base interactions energy: -198.693 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.081 local terms energy: -87.454415 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -279.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.335265 (E_RNA) where: Base-Base interactions energy: -190.713 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.126 local terms energy: -88.496425 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -280.529445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.529445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.600266 (E_RNA) where: Base-Base interactions energy: -191.106 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.002 local terms energy: -89.492413 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -26.365 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: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -276.108011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.108011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.275631 (E_RNA) where: Base-Base interactions energy: -195.437 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.093 local terms energy: -80.746066 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -26.000 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -246.907381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.907381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.098407 (E_RNA) where: Base-Base interactions energy: -169.434 where: short stacking energy: -62.869 Base-Backbone interact. energy: -0.453 local terms energy: -77.211757 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -25.219 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: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -272.845276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.845276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.906695 (E_RNA) where: Base-Base interactions energy: -195.703 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.025 local terms energy: -77.178791 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -305.245611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.245611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.686581 (E_RNA) where: Base-Base interactions energy: -207.093 where: short stacking energy: -87.786 Base-Backbone interact. energy: -0.001 local terms energy: -98.592406 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.441 (S_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: 377 Temperature: 0.950000 Total energy: -293.241487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.241487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.315137 (E_RNA) where: Base-Base interactions energy: -204.710 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.139 local terms energy: -88.466563 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -299.669429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.669429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.010369 (E_RNA) where: Base-Base interactions energy: -205.325 where: short stacking energy: -87.808 Base-Backbone interact. energy: 0.436 local terms energy: -95.122368 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -25.559 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -292.126335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.126335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.220832 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.006 local terms energy: -90.985023 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -24.330 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -281.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.616949 (E_RNA) where: Base-Base interactions energy: -190.808 where: short stacking energy: -75.034 Base-Backbone interact. energy: -0.007 local terms energy: -90.801743 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -283.135773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.135773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.270056 (E_RNA) where: Base-Base interactions energy: -196.982 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.076 local terms energy: -86.212320 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -276.152657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.152657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.533805 (E_RNA) where: Base-Base interactions energy: -198.677 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.001 local terms energy: -77.855637 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -22.372 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -243.395878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.395878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.973984 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.398 local terms energy: -80.451481 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.578 (S_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: 377 Temperature: 1.300000 Total energy: -261.132847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.132847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.772284 (E_RNA) where: Base-Base interactions energy: -181.372 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.000 local terms energy: -80.399423 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.639 (S_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: 377 Temperature: 1.350000 Total energy: -248.770615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.770615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.156599 (E_RNA) where: Base-Base interactions energy: -172.872 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.150 local terms energy: -76.135061 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.386 (S_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: 378 Temperature: 0.900000 Total energy: -312.190321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.190321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.243758 (E_RNA) where: Base-Base interactions energy: -211.012 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.249 local terms energy: -100.982866 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -297.489808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.489808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.490380 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.279 local terms energy: -89.584814 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -293.917571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.917571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.925135 (E_RNA) where: Base-Base interactions energy: -201.803 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.217 local terms energy: -91.905359 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -23.392 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -293.568608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.568608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.651762 (E_RNA) where: Base-Base interactions energy: -203.397 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.258 local terms energy: -89.996074 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -27.535 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -287.166267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.376351 (E_RNA) where: Base-Base interactions energy: -208.302 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.005 local terms energy: -79.070091 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.210 (S_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: 378 Temperature: 1.150000 Total energy: -285.388316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.388316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.422815 (E_RNA) where: Base-Base interactions energy: -191.250 where: short stacking energy: -81.744 Base-Backbone interact. energy: -0.804 local terms energy: -93.369171 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -278.055921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.055921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.290392 (E_RNA) where: Base-Base interactions energy: -191.280 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.002 local terms energy: -87.008250 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -267.107672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.107672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.578012 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.391 local terms energy: -79.260161 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -9.884 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -261.650877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.650877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766918 (E_RNA) where: Base-Base interactions energy: -180.994 where: short stacking energy: -75.490 Base-Backbone interact. energy: -0.740 local terms energy: -80.032732 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -208.217223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.217223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839912 (E_RNA) where: Base-Base interactions energy: -141.649 where: short stacking energy: -63.349 Base-Backbone interact. energy: -0.082 local terms energy: -71.108781 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 4.623 (S_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: 379 Temperature: 0.900000 Total energy: -304.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.246158 (E_RNA) where: Base-Base interactions energy: -206.835 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.006 local terms energy: -97.405153 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -299.889193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.045497 (E_RNA) where: Base-Base interactions energy: -206.103 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.293 local terms energy: -93.649784 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -28.174 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: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -299.854176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.854176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.198829 (E_RNA) where: Base-Base interactions energy: -202.790 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.091 local terms energy: -97.317502 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -27.673 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -291.892005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.892005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.999538 (E_RNA) where: Base-Base interactions energy: -204.426 where: short stacking energy: -89.054 Base-Backbone interact. energy: 1.612 local terms energy: -89.185951 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -23.253 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -290.898561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.898561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.154197 (E_RNA) where: Base-Base interactions energy: -199.627 where: short stacking energy: -80.125 Base-Backbone interact. energy: -0.395 local terms energy: -91.132946 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -286.535461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.535461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.853569 (E_RNA) where: Base-Base interactions energy: -200.343 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.487 local terms energy: -86.023171 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -273.080323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.080323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.315854 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -81.366 Base-Backbone interact. energy: -0.010 local terms energy: -81.363762 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -9.688 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -280.266972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.266972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.558204 (E_RNA) where: Base-Base interactions energy: -198.566 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.007 local terms energy: -81.985752 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -274.278619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.278619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.459578 (E_RNA) where: Base-Base interactions energy: -192.450 where: short stacking energy: -80.109 Base-Backbone interact. energy: -0.087 local terms energy: -81.923405 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -21.876 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -261.411778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.411778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.739676 (E_RNA) where: Base-Base interactions energy: -185.810 where: short stacking energy: -80.463 Base-Backbone interact. energy: -0.011 local terms energy: -75.918512 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -4.740 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.328 (S_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: 380 Temperature: 0.900000 Total energy: -305.766138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.766138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.766138 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.001 local terms energy: -100.491810 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -298.034110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.034110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.065002 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.297 local terms energy: -92.874701 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -27.285 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -294.543729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.543729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.668074 (E_RNA) where: Base-Base interactions energy: -200.655 where: short stacking energy: -85.108 Base-Backbone interact. energy: -0.002 local terms energy: -94.011127 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -29.365 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -282.407145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.565979 (E_RNA) where: Base-Base interactions energy: -191.960 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.238 local terms energy: -90.367931 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -24.701 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -283.667678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.667678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.768254 (E_RNA) where: Base-Base interactions energy: -198.103 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.095 local terms energy: -85.570411 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -281.803946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.803946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.074120 (E_RNA) where: Base-Base interactions energy: -194.131 where: short stacking energy: -82.188 Base-Backbone interact. energy: 0.020 local terms energy: -87.962732 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.270 (S_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: 380 Temperature: 1.200000 Total energy: -275.272868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.272868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.452767 (E_RNA) where: Base-Base interactions energy: -189.180 where: short stacking energy: -84.286 Base-Backbone interact. energy: -0.106 local terms energy: -86.166911 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -276.474424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.474424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.568480 (E_RNA) where: Base-Base interactions energy: -192.041 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.023 local terms energy: -84.504573 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -25.482 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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -271.752000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.752000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.317436 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.121 local terms energy: -85.831143 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.565 (S_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: 380 Temperature: 1.350000 Total energy: -254.817006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.817006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.030857 (E_RNA) where: Base-Base interactions energy: -172.513 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.063 local terms energy: -82.454625 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -304.677338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.677338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.736871 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.005 local terms energy: -97.051512 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -26.222 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -297.855191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.855191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.998679 (E_RNA) where: Base-Base interactions energy: -200.842 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.002 local terms energy: -97.155351 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -26.689 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -298.046009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.046009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.094690 (E_RNA) where: Base-Base interactions energy: -201.313 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.733 local terms energy: -96.049330 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -287.245114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.245114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.323849 (E_RNA) where: Base-Base interactions energy: -189.197 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.084 local terms energy: -98.043017 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -280.919896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.919896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.135470 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -87.013 Base-Backbone interact. energy: -0.122 local terms energy: -86.739347 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -282.521086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.827635 (E_RNA) where: Base-Base interactions energy: -202.793 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.008 local terms energy: -80.026109 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -24.569 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -279.478017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.478017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.893444 (E_RNA) where: Base-Base interactions energy: -193.811 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.018 local terms energy: -86.064376 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.415 (S_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: 381 Temperature: 1.250000 Total energy: -273.096073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.096073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.189985 (E_RNA) where: Base-Base interactions energy: -185.000 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.018 local terms energy: -88.172232 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -24.775 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -254.186127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.186127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.663510 (E_RNA) where: Base-Base interactions energy: -181.204 where: short stacking energy: -69.353 Base-Backbone interact. energy: -0.080 local terms energy: -73.380333 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.477 (S_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: 381 Temperature: 1.350000 Total energy: -213.587637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.587637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.670751 (E_RNA) where: Base-Base interactions energy: -144.934 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.098 local terms energy: -73.638418 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 5.083 (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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -299.174690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.174690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.267519 (E_RNA) where: Base-Base interactions energy: -204.237 where: short stacking energy: -87.750 Base-Backbone interact. energy: -0.962 local terms energy: -94.068861 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -26.550 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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -303.942478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.942478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.135563 (E_RNA) where: Base-Base interactions energy: -213.318 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.290 local terms energy: -90.527799 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -296.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.613402 (E_RNA) where: Base-Base interactions energy: -205.373 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.010 local terms energy: -91.230113 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -26.149 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -289.216222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.216222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.232797 (E_RNA) where: Base-Base interactions energy: -200.676 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.377 local terms energy: -88.180247 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -282.212027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.212027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.212027 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.091 local terms energy: -83.647474 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -281.386278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.386278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.497003 (E_RNA) where: Base-Base interactions energy: -206.848 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.081 local terms energy: -74.568032 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -281.657357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.657357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.748529 (E_RNA) where: Base-Base interactions energy: -192.047 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.022 local terms energy: -89.679824 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -273.394591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.394591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.425171 (E_RNA) where: Base-Base interactions energy: -185.529 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.009 local terms energy: -87.887359 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -26.039 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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -269.696421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.696421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.853531 (E_RNA) where: Base-Base interactions energy: -191.964 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.007 local terms energy: -77.882367 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -26.485 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -223.063645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.063645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.317674 (E_RNA) where: Base-Base interactions energy: -150.915 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.047 local terms energy: -73.355447 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 1.254 (S_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: 383 Temperature: 0.900000 Total energy: -300.219761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.219761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.448431 (E_RNA) where: Base-Base interactions energy: -205.525 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.001 local terms energy: -94.922978 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -299.854586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.854586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.873605 (E_RNA) where: Base-Base interactions energy: -205.835 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.520 local terms energy: -93.518161 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -27.579 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -299.368987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.368987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.460347 (E_RNA) where: Base-Base interactions energy: -206.276 where: short stacking energy: -89.689 Base-Backbone interact. energy: -0.289 local terms energy: -92.895354 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -297.564495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.564495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.612485 (E_RNA) where: Base-Base interactions energy: -208.238 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.068 local terms energy: -89.306537 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -286.102529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.102529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.140700 (E_RNA) where: Base-Base interactions energy: -194.519 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.424 local terms energy: -91.197875 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -285.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.116315 (E_RNA) where: Base-Base interactions energy: -196.407 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.056 local terms energy: -89.652762 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -275.320574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.320574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.641066 (E_RNA) where: Base-Base interactions energy: -186.182 where: short stacking energy: -80.813 Base-Backbone interact. energy: -0.574 local terms energy: -88.884914 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -271.798309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.798309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.600212 (E_RNA) where: Base-Base interactions energy: -182.267 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.177 local terms energy: -90.155767 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.802 (S_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: 383 Temperature: 1.300000 Total energy: -230.292679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.292679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.640886 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.098 local terms energy: -78.432517 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -266.439305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.439305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.513792 (E_RNA) where: Base-Base interactions energy: -176.979 where: short stacking energy: -70.396 Base-Backbone interact. energy: -0.001 local terms energy: -89.533420 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -24.741 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -304.223319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.223319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.246445 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -90.424 Base-Backbone interact. energy: -0.291 local terms energy: -89.164372 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -25.986 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: 384 Temperature: 0.950000 Total energy: -306.601221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.601221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.674702 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.043 local terms energy: -97.052668 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -28.060 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -297.372728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.372728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.466491 (E_RNA) where: Base-Base interactions energy: -206.543 where: short stacking energy: -88.397 Base-Backbone interact. energy: -0.003 local terms energy: -90.920508 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -25.363 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: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -298.938319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.938319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.422559 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -88.285 Base-Backbone interact. energy: -0.003 local terms energy: -95.025984 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.484 (S_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: 384 Temperature: 1.100000 Total energy: -294.087298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.087298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.091589 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.002 local terms energy: -89.371895 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -279.559881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.559881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.838419 (E_RNA) where: Base-Base interactions energy: -193.790 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.156 local terms energy: -85.892346 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -281.887658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.887658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.900963 (E_RNA) where: Base-Base interactions energy: -199.839 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.057 local terms energy: -82.004577 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -269.038094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.038094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.071316 (E_RNA) where: Base-Base interactions energy: -186.860 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.297 local terms energy: -81.915014 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -266.107881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.107881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.271393 (E_RNA) where: Base-Base interactions energy: -183.355 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.014 local terms energy: -82.902045 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -22.842 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -227.610177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.228480 (E_RNA) where: Base-Base interactions energy: -146.499 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.219 local terms energy: -81.510349 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.618 (S_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: 385 Temperature: 0.900000 Total energy: -301.958016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.958016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.015166 (E_RNA) where: Base-Base interactions energy: -207.748 where: short stacking energy: -89.772 Base-Backbone interact. energy: -0.428 local terms energy: -93.839490 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -296.855408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.855408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.876267 (E_RNA) where: Base-Base interactions energy: -205.016 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.001 local terms energy: -91.859285 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -26.791 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -294.486684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.486684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.788576 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.042 local terms energy: -96.132003 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.302 (S_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: 385 Temperature: 1.050000 Total energy: -292.939352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.939352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.076720 (E_RNA) where: Base-Base interactions energy: -201.149 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.003 local terms energy: -91.924532 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -25.089 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -290.611328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.762973 (E_RNA) where: Base-Base interactions energy: -202.090 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.294 local terms energy: -88.378377 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -279.917043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.917043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.169082 (E_RNA) where: Base-Base interactions energy: -191.237 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.017 local terms energy: -88.915129 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -281.395254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.395254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.471851 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -84.939 Base-Backbone interact. energy: 0.514 local terms energy: -83.000405 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -273.974480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.974480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.993265 (E_RNA) where: Base-Base interactions energy: -189.357 where: short stacking energy: -78.040 Base-Backbone interact. energy: -0.020 local terms energy: -84.615858 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -273.878627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.878627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.191478 (E_RNA) where: Base-Base interactions energy: -186.548 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.002 local terms energy: -87.641423 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.313 (S_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: 385 Temperature: 1.350000 Total energy: -258.333414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.333414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.965191 (E_RNA) where: Base-Base interactions energy: -177.540 where: short stacking energy: -77.989 Base-Backbone interact. energy: -0.016 local terms energy: -81.409284 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.632 (S_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: 386 Temperature: 0.900000 Total energy: -301.767533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.767533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.874384 (E_RNA) where: Base-Base interactions energy: -213.103 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.144 local terms energy: -88.627301 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -298.091582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.091582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201973 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.792 local terms energy: -90.715306 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -292.625026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.625026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.831401 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -88.128 Base-Backbone interact. energy: -0.006 local terms energy: -93.108510 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -25.506 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -292.204260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.204260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.327361 (E_RNA) where: Base-Base interactions energy: -203.785 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.705 local terms energy: -87.838221 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -27.244 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -287.485379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.485379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.585109 (E_RNA) where: Base-Base interactions energy: -201.255 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.042 local terms energy: -86.288345 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -289.244925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.244925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.429053 (E_RNA) where: Base-Base interactions energy: -199.618 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.140 local terms energy: -89.671312 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -288.770904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.890656 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -86.035 Base-Backbone interact. energy: -0.280 local terms energy: -92.310608 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -264.276564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.276564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.460608 (E_RNA) where: Base-Base interactions energy: -189.234 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.425 local terms energy: -74.801695 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -262.632135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.632135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.876044 (E_RNA) where: Base-Base interactions energy: -193.317 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.000 local terms energy: -69.558924 where: bonds (distance) C4'-P energy: -4.095 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -268.015761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.015761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.492570 (E_RNA) where: Base-Base interactions energy: -182.996 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.592 local terms energy: -84.904076 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.477 (S_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: 387 Temperature: 0.900000 Total energy: -301.550284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.550284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.649418 (E_RNA) where: Base-Base interactions energy: -206.628 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.280 local terms energy: -94.741237 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -298.708154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.708154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.031673 (E_RNA) where: Base-Base interactions energy: -204.531 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.294 local terms energy: -94.206893 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -298.669984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.669984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.954073 (E_RNA) where: Base-Base interactions energy: -206.451 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.398 local terms energy: -92.104487 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -294.803515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.803515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.877844 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.002 local terms energy: -86.811335 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -26.266 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: 387 Temperature: 1.100000 Total energy: -284.074678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.074678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.119166 (E_RNA) where: Base-Base interactions energy: -202.447 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.002 local terms energy: -81.670130 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -289.059984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.059984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.082646 (E_RNA) where: Base-Base interactions energy: -199.977 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.010 local terms energy: -89.094871 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -22.508 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -278.667553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.758654 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -83.974 Base-Backbone interact. energy: -0.000 local terms energy: -86.587119 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -275.901369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.901369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.064599 (E_RNA) where: Base-Base interactions energy: -196.489 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.099 local terms energy: -79.476893 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -265.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.496586 (E_RNA) where: Base-Base interactions energy: -186.670 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.003 local terms energy: -78.822737 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.387 (S_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: 387 Temperature: 1.350000 Total energy: -284.204175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.204175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.310979 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -84.825 Base-Backbone interact. energy: -0.004 local terms energy: -92.932519 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -307.926081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.926081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.227862 (E_RNA) where: Base-Base interactions energy: -212.166 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.160 local terms energy: -95.901790 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.302 (S_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: 388 Temperature: 0.950000 Total energy: -295.547801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.547801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.660964 (E_RNA) where: Base-Base interactions energy: -209.062 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.017 local terms energy: -86.581910 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -294.617486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.617486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.672736 (E_RNA) where: Base-Base interactions energy: -204.922 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.281 local terms energy: -89.469575 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -291.945321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.945321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.167256 (E_RNA) where: Base-Base interactions energy: -202.606 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.206 local terms energy: -89.355282 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -25.271 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -288.021596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.086464 (E_RNA) where: Base-Base interactions energy: -198.067 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.241 local terms energy: -89.778321 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -26.437 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -288.222962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.222962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.361141 (E_RNA) where: Base-Base interactions energy: -199.746 where: short stacking energy: -85.529 Base-Backbone interact. energy: 0.114 local terms energy: -88.728593 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -22.347 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -283.897121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.897121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.206371 (E_RNA) where: Base-Base interactions energy: -195.665 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.321 local terms energy: -88.219841 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.309 (S_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: 388 Temperature: 1.250000 Total energy: -269.045359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.045359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.221442 (E_RNA) where: Base-Base interactions energy: -189.799 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.420 local terms energy: -79.001897 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -270.380844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.380844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.922224 (E_RNA) where: Base-Base interactions energy: -189.860 where: short stacking energy: -78.724 Base-Backbone interact. energy: -0.001 local terms energy: -81.060832 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.541 (S_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: 388 Temperature: 1.350000 Total energy: -258.272657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.272657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.011254 (E_RNA) where: Base-Base interactions energy: -179.435 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.063 local terms energy: -79.513695 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.739 (S_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: 389 Temperature: 0.900000 Total energy: -301.492091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.492091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.811175 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -92.395 Base-Backbone interact. energy: -0.005 local terms energy: -94.468673 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.319 (S_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: 389 Temperature: 0.950000 Total energy: -299.971528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.971528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.086337 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.002 local terms energy: -91.088275 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -26.076 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -293.178200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.178200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.493453 (E_RNA) where: Base-Base interactions energy: -198.290 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.079 local terms energy: -95.124455 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -291.644229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.644229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.883316 (E_RNA) where: Base-Base interactions energy: -199.216 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.123 local terms energy: -92.543736 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -289.282099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.282099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.544004 (E_RNA) where: Base-Base interactions energy: -192.810 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.015 local terms energy: -96.718302 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -280.933029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.933029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955571 (E_RNA) where: Base-Base interactions energy: -206.150 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.099 local terms energy: -74.706283 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -10.003 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -26.844 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: 389 Temperature: 1.200000 Total energy: -280.655252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.655252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.063170 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -81.786 Base-Backbone interact. energy: -0.024 local terms energy: -90.046083 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.408 (S_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: 389 Temperature: 1.250000 Total energy: -266.213386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.213386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.307182 (E_RNA) where: Base-Base interactions energy: -189.084 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.002 local terms energy: -77.221272 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -23.701 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -270.792524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.792524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.996893 (E_RNA) where: Base-Base interactions energy: -190.385 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.001 local terms energy: -80.610862 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -8.925 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -254.396371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.396371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.020455 (E_RNA) where: Base-Base interactions energy: -176.968 where: short stacking energy: -72.564 Base-Backbone interact. energy: 2.384 local terms energy: -80.436247 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.624 (S_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: 390 Temperature: 0.900000 Total energy: -300.814693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.814693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.004440 (E_RNA) where: Base-Base interactions energy: -201.625 where: short stacking energy: -88.058 Base-Backbone interact. energy: -0.518 local terms energy: -98.862159 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -303.966350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.966350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.973663 (E_RNA) where: Base-Base interactions energy: -205.637 where: short stacking energy: -88.471 Base-Backbone interact. energy: -0.492 local terms energy: -97.844423 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -27.563 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: 390 Temperature: 1.000000 Total energy: -290.565241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.565241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.793552 (E_RNA) where: Base-Base interactions energy: -197.184 where: short stacking energy: -86.136 Base-Backbone interact. energy: -0.265 local terms energy: -93.344186 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -290.257696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.257696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.444249 (E_RNA) where: Base-Base interactions energy: -193.830 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.983 local terms energy: -95.630567 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -293.542824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.542824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.696593 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.578 local terms energy: -91.222217 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -277.961185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.961185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.171929 (E_RNA) where: Base-Base interactions energy: -194.889 where: short stacking energy: -84.286 Base-Backbone interact. energy: 0.689 local terms energy: -83.971594 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -27.392 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -279.029899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.029899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.146737 (E_RNA) where: Base-Base interactions energy: -190.089 where: short stacking energy: -75.985 Base-Backbone interact. energy: -0.157 local terms energy: -88.900755 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -24.408 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -280.956920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.956920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.219977 (E_RNA) where: Base-Base interactions energy: -192.310 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.006 local terms energy: -88.903769 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -26.777 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -263.205102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.205102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.464307 (E_RNA) where: Base-Base interactions energy: -183.371 where: short stacking energy: -75.890 Base-Backbone interact. energy: 0.247 local terms energy: -80.340814 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -259.597452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.597452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.669719 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.029 local terms energy: -75.720775 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -302.644017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.644017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.763902 (E_RNA) where: Base-Base interactions energy: -210.299 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.014 local terms energy: -92.451556 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -26.943 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -297.031428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.031428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049939 (E_RNA) where: Base-Base interactions energy: -206.754 where: short stacking energy: -86.808 Base-Backbone interact. energy: -0.176 local terms energy: -90.120447 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -292.119784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.119784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.241450 (E_RNA) where: Base-Base interactions energy: -204.100 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.173 local terms energy: -87.968782 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -26.232 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -284.052853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.052853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.315603 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -82.435 Base-Backbone interact. energy: 1.017 local terms energy: -92.302179 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -24.770 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -276.893757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.893757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.952292 (E_RNA) where: Base-Base interactions energy: -189.488 where: short stacking energy: -82.545 Base-Backbone interact. energy: -0.134 local terms energy: -87.330891 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -25.655 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -278.157131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.283280 (E_RNA) where: Base-Base interactions energy: -188.680 where: short stacking energy: -84.784 Base-Backbone interact. energy: 2.752 local terms energy: -92.355658 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -24.594 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -277.234877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.234877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.521649 (E_RNA) where: Base-Base interactions energy: -193.637 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.063 local terms energy: -83.821753 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -270.404361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.404361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.455198 (E_RNA) where: Base-Base interactions energy: -187.083 where: short stacking energy: -80.048 Base-Backbone interact. energy: -0.822 local terms energy: -82.549984 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -274.291547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.291547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.392988 (E_RNA) where: Base-Base interactions energy: -194.998 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.123 local terms energy: -79.271199 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -26.353 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -260.299716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.299716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.459648 (E_RNA) where: Base-Base interactions energy: -187.392 where: short stacking energy: -76.203 Base-Backbone interact. energy: -0.010 local terms energy: -73.057902 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -5.982 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -303.976385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.976385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.255332 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.002 local terms energy: -96.495924 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -290.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.126444 (E_RNA) where: Base-Base interactions energy: -204.149 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.010 local terms energy: -86.967170 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -290.516761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.516761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.713189 (E_RNA) where: Base-Base interactions energy: -195.898 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.094 local terms energy: -94.721434 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -294.835317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.835317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.914462 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -79.838 Base-Backbone interact. energy: 1.714 local terms energy: -96.276731 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -26.129 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -284.788038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.788038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.789798 (E_RNA) where: Base-Base interactions energy: -197.851 where: short stacking energy: -81.556 Base-Backbone interact. energy: -0.093 local terms energy: -86.845738 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -286.405084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.405084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.689526 (E_RNA) where: Base-Base interactions energy: -188.160 where: short stacking energy: -84.300 Base-Backbone interact. energy: -0.000 local terms energy: -98.529143 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -276.857431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.857431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.885065 (E_RNA) where: Base-Base interactions energy: -186.067 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.003 local terms energy: -90.814694 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -272.596224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.596224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.079194 (E_RNA) where: Base-Base interactions energy: -187.875 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.028 local terms energy: -85.176548 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.483 (S_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: 392 Temperature: 1.300000 Total energy: -267.587247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.587247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.648511 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.116 local terms energy: -85.219069 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -24.944 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -264.127432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.127432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.237881 (E_RNA) where: Base-Base interactions energy: -187.934 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.009 local terms energy: -76.294645 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -296.067080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.067080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.241929 (E_RNA) where: Base-Base interactions energy: -201.522 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.053 local terms energy: -94.667505 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -300.156442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.156442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.274264 (E_RNA) where: Base-Base interactions energy: -208.101 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.135 local terms energy: -92.038605 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -27.902 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -291.294078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.294078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.549735 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -82.570 Base-Backbone interact. energy: -1.094 local terms energy: -90.517067 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -291.125043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.125043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.231172 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -86.015 Base-Backbone interact. energy: -0.002 local terms energy: -91.512678 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -295.063530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.063530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.306510 (E_RNA) where: Base-Base interactions energy: -212.426 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.092 local terms energy: -82.789169 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.243 (S_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: 393 Temperature: 1.150000 Total energy: -279.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.122206 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -80.069 Base-Backbone interact. energy: 2.128 local terms energy: -87.592977 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -277.149402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.149402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.374136 (E_RNA) where: Base-Base interactions energy: -184.705 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.098 local terms energy: -92.570573 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -272.561356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.561356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.887389 (E_RNA) where: Base-Base interactions energy: -191.992 where: short stacking energy: -82.594 Base-Backbone interact. energy: 1.196 local terms energy: -82.091385 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.326 (S_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: 393 Temperature: 1.300000 Total energy: -265.364375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.364375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.530906 (E_RNA) where: Base-Base interactions energy: -182.317 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.002 local terms energy: -83.211826 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -268.588568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.588568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.729537 (E_RNA) where: Base-Base interactions energy: -184.696 where: short stacking energy: -76.196 Base-Backbone interact. energy: -0.003 local terms energy: -84.030461 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -25.726 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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -298.561243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.561243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.665197 (E_RNA) where: Base-Base interactions energy: -203.822 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.003 local terms energy: -94.840286 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -303.548224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.548224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.702698 (E_RNA) where: Base-Base interactions energy: -207.046 where: short stacking energy: -93.332 Base-Backbone interact. energy: -0.469 local terms energy: -96.187668 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -295.180288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187035 (E_RNA) where: Base-Base interactions energy: -202.477 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.091 local terms energy: -92.618943 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -28.187 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: 394 Temperature: 1.050000 Total energy: -293.721457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.721457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.803013 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.028 local terms energy: -89.485331 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -283.339127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.339127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.618216 (E_RNA) where: Base-Base interactions energy: -192.332 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.233 local terms energy: -91.053086 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -277.697302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.697302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.788183 (E_RNA) where: Base-Base interactions energy: -190.606 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.001 local terms energy: -87.180723 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -24.838 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -287.464797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.464797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.480993 (E_RNA) where: Base-Base interactions energy: -197.668 where: short stacking energy: -89.050 Base-Backbone interact. energy: -0.033 local terms energy: -89.779123 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -27.036 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: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -273.842902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.842902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.078304 (E_RNA) where: Base-Base interactions energy: -194.182 where: short stacking energy: -85.640 Base-Backbone interact. energy: -0.023 local terms energy: -79.873489 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -274.767381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.767381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.163115 (E_RNA) where: Base-Base interactions energy: -189.049 where: short stacking energy: -77.333 Base-Backbone interact. energy: 0.370 local terms energy: -86.483913 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.396 (S_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: 394 Temperature: 1.350000 Total energy: -259.109887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.109887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.282828 (E_RNA) where: Base-Base interactions energy: -181.518 where: short stacking energy: -70.091 Base-Backbone interact. energy: -0.020 local terms energy: -77.745346 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -303.900076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.900076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037774 (E_RNA) where: Base-Base interactions energy: -202.733 where: short stacking energy: -89.715 Base-Backbone interact. energy: -0.080 local terms energy: -101.225539 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -28.171 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -301.949989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.949989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.001445 (E_RNA) where: Base-Base interactions energy: -204.816 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.002 local terms energy: -97.184064 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -296.178143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.178143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.182974 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.096 local terms energy: -91.523315 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -26.194 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -283.172259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.172259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.565249 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.655 local terms energy: -92.993532 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.393 (S_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: 395 Temperature: 1.100000 Total energy: -294.882369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.882369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.021185 (E_RNA) where: Base-Base interactions energy: -209.100 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.047 local terms energy: -85.873987 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -27.223 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: 395 Temperature: 1.150000 Total energy: -280.291337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.291337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.526652 (E_RNA) where: Base-Base interactions energy: -194.067 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.307 local terms energy: -86.152592 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -270.911540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.911540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.090735 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.280 local terms energy: -81.791926 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -275.470206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.470206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.099979 (E_RNA) where: Base-Base interactions energy: -194.384 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.588 local terms energy: -81.127990 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.630 (S_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: 395 Temperature: 1.300000 Total energy: -262.268758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.268758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.371585 (E_RNA) where: Base-Base interactions energy: -189.053 where: short stacking energy: -85.424 Base-Backbone interact. energy: -0.015 local terms energy: -73.303730 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -216.023817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.023817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.210462 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.164 local terms energy: -75.708885 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -299.381621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.381621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.481699 (E_RNA) where: Base-Base interactions energy: -211.470 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.419 local terms energy: -87.592132 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -28.166 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -297.646823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.646823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.968830 (E_RNA) where: Base-Base interactions energy: -200.771 where: short stacking energy: -86.004 Base-Backbone interact. energy: -0.304 local terms energy: -96.893934 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.322 (S_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: 396 Temperature: 1.000000 Total energy: -291.635208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.635208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.737939 (E_RNA) where: Base-Base interactions energy: -205.782 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.168 local terms energy: -85.787795 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -294.073402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.073402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.312509 (E_RNA) where: Base-Base interactions energy: -198.156 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.000 local terms energy: -96.155830 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -287.471969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.471969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.899593 (E_RNA) where: Base-Base interactions energy: -189.939 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.161 local terms energy: -97.799550 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.428 (S_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: 396 Temperature: 1.150000 Total energy: -283.711713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.711713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.064887 (E_RNA) where: Base-Base interactions energy: -196.340 where: short stacking energy: -85.109 Base-Backbone interact. energy: -0.992 local terms energy: -86.732878 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -279.017052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.017052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.017052 (E_RNA) where: Base-Base interactions energy: -204.853 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.176 local terms energy: -73.988201 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 1.250000 Total energy: -281.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064048 (E_RNA) where: Base-Base interactions energy: -191.229 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.066 local terms energy: -89.769354 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -27.885 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -268.301252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.301252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.580161 (E_RNA) where: Base-Base interactions energy: -185.007 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.564 local terms energy: -83.008510 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -261.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.724271 (E_RNA) where: Base-Base interactions energy: -184.510 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.024 local terms energy: -77.190392 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -20.843 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: 397 Temperature: 0.900000 Total energy: -296.577349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.577349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.612601 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -88.676 Base-Backbone interact. energy: -0.004 local terms energy: -89.375550 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -294.899547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.899547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.304527 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.006 local terms energy: -92.108564 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.405 (S_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: 397 Temperature: 1.000000 Total energy: -300.129560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.129560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.353496 (E_RNA) where: Base-Base interactions energy: -202.659 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.773 local terms energy: -96.920922 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -25.969 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -288.218762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.538213 (E_RNA) where: Base-Base interactions energy: -196.816 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.113 local terms energy: -91.608734 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.319 (S_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: 397 Temperature: 1.100000 Total energy: -281.866174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.866174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.126168 (E_RNA) where: Base-Base interactions energy: -194.331 where: short stacking energy: -80.553 Base-Backbone interact. energy: -0.006 local terms energy: -87.789810 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -288.198352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.198352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.423626 (E_RNA) where: Base-Base interactions energy: -201.724 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.130 local terms energy: -86.568869 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -9.566 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -280.572744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.572744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.834152 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.704 local terms energy: -83.383947 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -269.092427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.092427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.185756 (E_RNA) where: Base-Base interactions energy: -183.275 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.002 local terms energy: -85.908755 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -23.224 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -271.115739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.115739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.616008 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.001 local terms energy: -90.302514 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.500 (S_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: 397 Temperature: 1.350000 Total energy: -259.083718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.083718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.332680 (E_RNA) where: Base-Base interactions energy: -184.522 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.086 local terms energy: -74.724755 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -297.069790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.069790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.215259 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.676 local terms energy: -100.916120 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -297.905236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.905236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.044114 (E_RNA) where: Base-Base interactions energy: -204.037 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.001 local terms energy: -94.005920 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -27.320 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -298.625073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.625073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.780546 (E_RNA) where: Base-Base interactions energy: -204.726 where: short stacking energy: -85.208 Base-Backbone interact. energy: -0.481 local terms energy: -93.573184 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -292.580800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.580800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.723452 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -87.414 Base-Backbone interact. energy: 0.007 local terms energy: -92.408654 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -275.314553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.314553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.396704 (E_RNA) where: Base-Base interactions energy: -189.758 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.014 local terms energy: -85.624899 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -286.614552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.614552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.703828 (E_RNA) where: Base-Base interactions energy: -202.570 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.001 local terms energy: -84.133115 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -10.135 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -276.755631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.755631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.032847 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -76.914 Base-Backbone interact. energy: 0.209 local terms energy: -90.243472 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.277 (S_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: 398 Temperature: 1.250000 Total energy: -267.838594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.838594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.103875 (E_RNA) where: Base-Base interactions energy: -186.109 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.040 local terms energy: -81.954507 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -266.549006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.549006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.709376 (E_RNA) where: Base-Base interactions energy: -183.716 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.244 local terms energy: -82.749174 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -256.255515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.255515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.912579 (E_RNA) where: Base-Base interactions energy: -176.393 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.273 local terms energy: -80.245827 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.657 (S_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: 399 Temperature: 0.900000 Total energy: -298.814849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.814849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899964 (E_RNA) where: Base-Base interactions energy: -203.068 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.060 local terms energy: -95.772189 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -28.560 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -301.026363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.026363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.040904 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -86.388 Base-Backbone interact. energy: -0.001 local terms energy: -93.803973 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -29.273 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -290.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.826236 (E_RNA) where: Base-Base interactions energy: -203.434 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.004 local terms energy: -87.387920 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -26.014 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -283.039786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.039786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.244498 (E_RNA) where: Base-Base interactions energy: -195.517 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.005 local terms energy: -87.722115 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -284.882693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.882693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947006 (E_RNA) where: Base-Base interactions energy: -195.573 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.013 local terms energy: -89.360930 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -28.205 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -282.099669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.180961 (E_RNA) where: Base-Base interactions energy: -197.585 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.094 local terms energy: -84.502775 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -26.652 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -278.141150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.141150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.240283 (E_RNA) where: Base-Base interactions energy: -189.812 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.010 local terms energy: -88.418287 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -269.045848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.045848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.577410 (E_RNA) where: Base-Base interactions energy: -180.988 where: short stacking energy: -79.451 Base-Backbone interact. energy: -0.100 local terms energy: -88.489439 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.532 (S_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: 399 Temperature: 1.300000 Total energy: -263.290142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.290142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.143299 (E_RNA) where: Base-Base interactions energy: -178.604 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.217 local terms energy: -85.322451 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.853 (S_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: 399 Temperature: 1.350000 Total energy: -248.455313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.455313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.837855 (E_RNA) where: Base-Base interactions energy: -174.520 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.024 local terms energy: -74.293947 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -307.917305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.917305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.224120 (E_RNA) where: Base-Base interactions energy: -208.733 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.001 local terms energy: -99.490671 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -28.020 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -300.418745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.418745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.501983 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.722 local terms energy: -90.317329 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -27.214 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -290.374576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.374576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.629438 (E_RNA) where: Base-Base interactions energy: -197.163 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.580 local terms energy: -92.886301 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -297.787510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.787510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.797445 (E_RNA) where: Base-Base interactions energy: -210.380 where: short stacking energy: -94.504 Base-Backbone interact. energy: -0.290 local terms energy: -87.127446 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -283.878086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.878086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.045956 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.001 local terms energy: -84.721802 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -27.454 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -286.415118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.415118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.138946 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -82.663 Base-Backbone interact. energy: 0.306 local terms energy: -97.494887 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.724 (S_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: 400 Temperature: 1.200000 Total energy: -269.078133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.078133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.370542 (E_RNA) where: Base-Base interactions energy: -186.701 where: short stacking energy: -85.522 Base-Backbone interact. energy: -0.724 local terms energy: -81.944865 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -270.781438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.781438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.900523 (E_RNA) where: Base-Base interactions energy: -190.701 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.220 local terms energy: -79.980109 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -277.813093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.813093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.078117 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.000 local terms energy: -86.750298 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -257.091532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.091532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.987675 (E_RNA) where: Base-Base interactions energy: -176.352 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.704 local terms energy: -80.931274 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.896 (S_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: 401 Temperature: 0.900000 Total energy: -298.713278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.713278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.794976 (E_RNA) where: Base-Base interactions energy: -208.568 where: short stacking energy: -85.578 Base-Backbone interact. energy: -0.102 local terms energy: -90.124740 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -27.828 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -297.481323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.481323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.757304 (E_RNA) where: Base-Base interactions energy: -203.339 where: short stacking energy: -86.499 Base-Backbone interact. energy: -0.039 local terms energy: -94.379320 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -25.252 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -292.353319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.353319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.353319 (E_RNA) where: Base-Base interactions energy: -209.399 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.004 local terms energy: -82.950894 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -291.193367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.193367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370245 (E_RNA) where: Base-Base interactions energy: -203.393 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.101 local terms energy: -87.875991 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -288.392109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.392109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.573743 (E_RNA) where: Base-Base interactions energy: -196.381 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.107 local terms energy: -92.085925 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -272.534534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.534534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.844601 (E_RNA) where: Base-Base interactions energy: -187.062 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.005 local terms energy: -85.777929 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -275.512883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.512883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.630327 (E_RNA) where: Base-Base interactions energy: -187.799 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.486 local terms energy: -87.345853 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -24.552 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -270.027320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.027320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.368105 (E_RNA) where: Base-Base interactions energy: -186.811 where: short stacking energy: -74.056 Base-Backbone interact. energy: -0.171 local terms energy: -83.386864 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -24.241 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: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -274.418812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.418812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.867193 (E_RNA) where: Base-Base interactions energy: -186.850 where: short stacking energy: -87.435 Base-Backbone interact. energy: 0.173 local terms energy: -88.190992 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -232.808565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.808565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.047399 (E_RNA) where: Base-Base interactions energy: -167.679 where: short stacking energy: -65.223 Base-Backbone interact. energy: 1.752 local terms energy: -67.120063 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -300.820915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.820915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.947350 (E_RNA) where: Base-Base interactions energy: -203.112 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.092 local terms energy: -97.743144 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -26.711 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -302.660971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.660971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.714772 (E_RNA) where: Base-Base interactions energy: -207.152 where: short stacking energy: -88.969 Base-Backbone interact. energy: 0.307 local terms energy: -95.870178 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -299.757748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.757748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.926654 (E_RNA) where: Base-Base interactions energy: -208.257 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.001 local terms energy: -91.668646 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -291.556819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.556819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.743056 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.002 local terms energy: -93.417766 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -26.634 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -290.841244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.841244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.134430 (E_RNA) where: Base-Base interactions energy: -202.264 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.576 local terms energy: -88.294163 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.293 (S_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: 402 Temperature: 1.150000 Total energy: -284.884255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.021177 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.298 local terms energy: -93.575207 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -26.386 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -275.117322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.117322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.303857 (E_RNA) where: Base-Base interactions energy: -194.253 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.015 local terms energy: -81.036800 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -268.687978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.687978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.871562 (E_RNA) where: Base-Base interactions energy: -186.561 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.036 local terms energy: -82.274585 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -267.884196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.884196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100482 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -79.792 Base-Backbone interact. energy: 0.078 local terms energy: -82.000744 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -263.929934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.929934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051235 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.200 local terms energy: -72.856887 where: bonds (distance) C4'-P energy: -2.623 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -303.966095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.966095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.256880 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.005 local terms energy: -99.107690 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -298.063086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.063086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.118950 (E_RNA) where: Base-Base interactions energy: -199.602 where: short stacking energy: -83.218 Base-Backbone interact. energy: -0.479 local terms energy: -98.038100 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -297.128603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.128603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.153581 (E_RNA) where: Base-Base interactions energy: -201.663 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.324 local terms energy: -95.166266 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -27.853 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -292.333912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.333912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.435764 (E_RNA) where: Base-Base interactions energy: -200.555 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.240 local terms energy: -91.641045 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -291.243912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.243912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.297730 (E_RNA) where: Base-Base interactions energy: -205.386 where: short stacking energy: -87.973 Base-Backbone interact. energy: -0.423 local terms energy: -85.488468 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -281.593062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.593062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.902521 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -84.051 Base-Backbone interact. energy: -0.005 local terms energy: -81.771630 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.309 (S_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: 403 Temperature: 1.200000 Total energy: -283.415009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.415009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689933 (E_RNA) where: Base-Base interactions energy: -192.425 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.009 local terms energy: -91.256344 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.275 (S_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: 403 Temperature: 1.250000 Total energy: -270.529571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.529571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.736625 (E_RNA) where: Base-Base interactions energy: -186.637 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.329 local terms energy: -83.770821 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -273.126189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.126189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.495486 (E_RNA) where: Base-Base interactions energy: -186.933 where: short stacking energy: -83.502 Base-Backbone interact. energy: -0.009 local terms energy: -86.552771 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.369 (S_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: 403 Temperature: 1.350000 Total energy: -268.175340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.175340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.480327 (E_RNA) where: Base-Base interactions energy: -185.321 where: short stacking energy: -79.702 Base-Backbone interact. energy: -0.114 local terms energy: -83.045238 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -301.900525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.900525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.992494 (E_RNA) where: Base-Base interactions energy: -202.260 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.113 local terms energy: -99.619212 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -298.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.745753 (E_RNA) where: Base-Base interactions energy: -198.912 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.005 local terms energy: -99.828931 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -27.433 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -298.675087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.675087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.825238 (E_RNA) where: Base-Base interactions energy: -208.010 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.001 local terms energy: -90.814539 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -295.118591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.363040 (E_RNA) where: Base-Base interactions energy: -207.932 where: short stacking energy: -93.447 Base-Backbone interact. energy: -0.001 local terms energy: -87.430025 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -290.857279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.857279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.093336 (E_RNA) where: Base-Base interactions energy: -199.077 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.009 local terms energy: -92.007510 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -286.440944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.440944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.498314 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -84.290 Base-Backbone interact. energy: -0.074 local terms energy: -87.250396 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -279.283664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.283664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440762 (E_RNA) where: Base-Base interactions energy: -198.435 where: short stacking energy: -79.764 Base-Backbone interact. energy: -0.274 local terms energy: -80.730891 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -27.995 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -264.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.905303 (E_RNA) where: Base-Base interactions energy: -186.622 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.084 local terms energy: -78.198897 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -280.636994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.636994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.996708 (E_RNA) where: Base-Base interactions energy: -195.368 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.002 local terms energy: -85.626534 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.360 (S_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: 404 Temperature: 1.350000 Total energy: -261.142005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.142005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.233051 (E_RNA) where: Base-Base interactions energy: -180.082 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.018 local terms energy: -81.133365 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -303.192610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.192610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.355341 (E_RNA) where: Base-Base interactions energy: -208.452 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.351 local terms energy: -94.551762 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -298.676495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.766550 (E_RNA) where: Base-Base interactions energy: -204.033 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.133 local terms energy: -94.600214 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -28.309 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -300.184178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.184178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.449010 (E_RNA) where: Base-Base interactions energy: -205.159 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.001 local terms energy: -95.289132 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -288.746849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.779193 (E_RNA) where: Base-Base interactions energy: -196.540 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.089 local terms energy: -92.150421 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -282.749343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.749343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.782892 (E_RNA) where: Base-Base interactions energy: -194.469 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.559 local terms energy: -87.755401 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -279.358392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.358392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585021 (E_RNA) where: Base-Base interactions energy: -198.790 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.070 local terms energy: -80.725063 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -284.766381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.766381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.857298 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.059 local terms energy: -83.283823 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -273.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.401423 (E_RNA) where: Base-Base interactions energy: -190.737 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.465 local terms energy: -82.198843 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -279.055385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.055385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.494407 (E_RNA) where: Base-Base interactions energy: -194.107 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.015 local terms energy: -85.372388 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.439 (S_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: 405 Temperature: 1.350000 Total energy: -259.363379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.363379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.714154 (E_RNA) where: Base-Base interactions energy: -175.776 where: short stacking energy: -79.611 Base-Backbone interact. energy: -0.004 local terms energy: -83.934140 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.351 (S_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: 406 Temperature: 0.900000 Total energy: -301.276542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.276542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.416503 (E_RNA) where: Base-Base interactions energy: -205.622 where: short stacking energy: -90.468 Base-Backbone interact. energy: 0.726 local terms energy: -96.520194 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -300.389097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.389097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.802115 (E_RNA) where: Base-Base interactions energy: -207.102 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.280 local terms energy: -93.419472 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.413 (S_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: 406 Temperature: 1.000000 Total energy: -291.430920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.430920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.621995 (E_RNA) where: Base-Base interactions energy: -200.237 where: short stacking energy: -89.861 Base-Backbone interact. energy: 0.602 local terms energy: -91.987080 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -27.420 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -283.834418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.834418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.883037 (E_RNA) where: Base-Base interactions energy: -201.097 where: short stacking energy: -85.562 Base-Backbone interact. energy: -0.004 local terms energy: -82.782342 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -292.966403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.059685 (E_RNA) where: Base-Base interactions energy: -202.959 where: short stacking energy: -88.874 Base-Backbone interact. energy: -0.167 local terms energy: -89.933718 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -24.831 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: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -283.145040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.145040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689334 (E_RNA) where: Base-Base interactions energy: -193.122 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.001 local terms energy: -90.566173 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.544 (S_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: 406 Temperature: 1.200000 Total energy: -279.961278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.961278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.290221 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -86.218 Base-Backbone interact. energy: -0.101 local terms energy: -90.844292 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -281.458371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.458371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.642799 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.024 local terms energy: -94.225519 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -260.339433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.339433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503252 (E_RNA) where: Base-Base interactions energy: -183.946 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.007 local terms energy: -76.550889 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -22.411 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -261.621703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.621703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.521707 (E_RNA) where: Base-Base interactions energy: -181.099 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.337 local terms energy: -81.085703 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.900 (S_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: 407 Temperature: 0.900000 Total energy: -298.881521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.164387 (E_RNA) where: Base-Base interactions energy: -205.185 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.144 local terms energy: -93.836242 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.283 (S_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: 407 Temperature: 0.950000 Total energy: -297.594031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.594031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.696544 (E_RNA) where: Base-Base interactions energy: -208.918 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.001 local terms energy: -88.777253 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -26.201 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -292.313654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.313654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.465119 (E_RNA) where: Base-Base interactions energy: -199.172 where: short stacking energy: -88.666 Base-Backbone interact. energy: -0.002 local terms energy: -93.291539 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -27.420 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: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -290.044603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.044603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.189632 (E_RNA) where: Base-Base interactions energy: -197.021 where: short stacking energy: -83.236 Base-Backbone interact. energy: -0.013 local terms energy: -93.156223 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -290.547138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.547138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.681268 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.000 local terms energy: -92.894572 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -24.604 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -274.299029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.299029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.758839 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -78.947 Base-Backbone interact. energy: 2.790 local terms energy: -90.051139 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.460 (S_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: 407 Temperature: 1.200000 Total energy: -275.312050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.312050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.423001 (E_RNA) where: Base-Base interactions energy: -189.579 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.178 local terms energy: -85.665089 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -27.010 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: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -273.524005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.660497 (E_RNA) where: Base-Base interactions energy: -194.805 where: short stacking energy: -85.995 Base-Backbone interact. energy: -0.023 local terms energy: -78.832214 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -269.414898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.414898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.702690 (E_RNA) where: Base-Base interactions energy: -185.845 where: short stacking energy: -76.895 Base-Backbone interact. energy: -0.279 local terms energy: -83.578866 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -271.724549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.724549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.760461 (E_RNA) where: Base-Base interactions energy: -197.863 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.159 local terms energy: -73.738666 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -25.707 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -307.156282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.156282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.413870 (E_RNA) where: Base-Base interactions energy: -208.510 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.002 local terms energy: -98.901409 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -297.672814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.672814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.946839 (E_RNA) where: Base-Base interactions energy: -197.120 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.001 local terms energy: -100.825706 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.274 (S_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: 408 Temperature: 1.000000 Total energy: -296.696743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.696743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.927350 (E_RNA) where: Base-Base interactions energy: -207.746 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.089 local terms energy: -89.092108 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -27.862 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -294.018436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.018436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.124932 (E_RNA) where: Base-Base interactions energy: -200.868 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.004 local terms energy: -93.252628 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -285.799750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.799750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.052482 (E_RNA) where: Base-Base interactions energy: -198.049 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.096 local terms energy: -87.907512 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -289.287125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.287125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.390083 (E_RNA) where: Base-Base interactions energy: -197.016 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.101 local terms energy: -92.273272 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -28.009 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -272.981049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.112279 (E_RNA) where: Base-Base interactions energy: -190.232 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.598 local terms energy: -82.281938 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -275.129778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.129778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.345536 (E_RNA) where: Base-Base interactions energy: -194.058 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.007 local terms energy: -81.279980 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -264.786667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.786667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.890328 (E_RNA) where: Base-Base interactions energy: -189.090 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.023 local terms energy: -75.777152 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -22.921 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -265.307112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.446696 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -80.209 Base-Backbone interact. energy: 0.026 local terms energy: -81.161490 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -20.052 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -303.850755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.850755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.948233 (E_RNA) where: Base-Base interactions energy: -204.268 where: short stacking energy: -89.422 Base-Backbone interact. energy: -0.090 local terms energy: -99.590330 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -295.781077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.781077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.928339 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -83.426 Base-Backbone interact. energy: 0.129 local terms energy: -97.734230 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -26.221 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -294.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.936542 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.242 local terms energy: -93.599152 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -289.571318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.571318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.603978 (E_RNA) where: Base-Base interactions energy: -206.587 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.009 local terms energy: -83.007903 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -22.755 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: 409 Temperature: 1.100000 Total energy: -296.647145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.647145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.780965 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.101 local terms energy: -101.110316 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -28.021 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -283.910949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.910949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.305221 (E_RNA) where: Base-Base interactions energy: -191.196 where: short stacking energy: -85.429 Base-Backbone interact. energy: -0.033 local terms energy: -93.075378 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.394 (S_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: 409 Temperature: 1.200000 Total energy: -277.778159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.778159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.902442 (E_RNA) where: Base-Base interactions energy: -194.927 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.815 local terms energy: -82.160989 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -268.572936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.572936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.929724 (E_RNA) where: Base-Base interactions energy: -185.063 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.029 local terms energy: -83.837340 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.357 (S_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: 409 Temperature: 1.300000 Total energy: -265.257402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307291 (E_RNA) where: Base-Base interactions energy: -188.456 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.048 local terms energy: -76.802690 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -19.547 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: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -274.029414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.029414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.331005 (E_RNA) where: Base-Base interactions energy: -199.828 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.186 local terms energy: -74.317038 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -5.612 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.302 (S_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: 410 Temperature: 0.900000 Total energy: -301.071859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.071859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.165975 (E_RNA) where: Base-Base interactions energy: -206.563 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.003 local terms energy: -94.599205 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -302.259066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.259066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.399784 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.133 local terms energy: -94.372602 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -28.321 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -299.105472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.105472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.136597 (E_RNA) where: Base-Base interactions energy: -206.567 where: short stacking energy: -86.254 Base-Backbone interact. energy: 0.633 local terms energy: -93.202673 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -290.073660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.073660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.178343 (E_RNA) where: Base-Base interactions energy: -202.850 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.099 local terms energy: -87.228867 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -25.558 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -285.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.750016 (E_RNA) where: Base-Base interactions energy: -201.576 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.011 local terms energy: -84.163546 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -23.614 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -277.280866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.280866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.700788 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.269 local terms energy: -83.355686 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.420 (S_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: 410 Temperature: 1.200000 Total energy: -275.609329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.609329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.649430 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.037 local terms energy: -82.542968 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -272.171613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.171613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.565087 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.239 local terms energy: -76.246640 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -9.410 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.393 (S_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: 410 Temperature: 1.300000 Total energy: -280.950712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.950712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.072683 (E_RNA) where: Base-Base interactions energy: -192.066 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.051 local terms energy: -88.956079 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -262.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.250418 (E_RNA) where: Base-Base interactions energy: -182.802 where: short stacking energy: -75.915 Base-Backbone interact. energy: -0.003 local terms energy: -79.445285 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -305.893446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.893446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.941034 (E_RNA) where: Base-Base interactions energy: -203.027 where: short stacking energy: -84.429 Base-Backbone interact. energy: -0.904 local terms energy: -102.010418 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -299.435707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.435707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.550466 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.114 local terms energy: -94.834729 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -27.736 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -288.847345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.847345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.110268 (E_RNA) where: Base-Base interactions energy: -198.390 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.243 local terms energy: -90.477005 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -25.161 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: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -292.006456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.006456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.137985 (E_RNA) where: Base-Base interactions energy: -197.340 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.010 local terms energy: -94.787374 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -286.216949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.216949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.310526 (E_RNA) where: Base-Base interactions energy: -201.791 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.002 local terms energy: -84.517516 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -282.247239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.247239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.301908 (E_RNA) where: Base-Base interactions energy: -194.529 where: short stacking energy: -85.141 Base-Backbone interact. energy: 0.974 local terms energy: -88.746839 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -270.434729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.434729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.592367 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.041 local terms energy: -79.920688 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -25.808 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -269.026769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.026769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.144634 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.111 local terms energy: -75.431628 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -24.685 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -261.687629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.687629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.887413 (E_RNA) where: Base-Base interactions energy: -175.544 where: short stacking energy: -77.348 Base-Backbone interact. energy: -0.004 local terms energy: -88.339558 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 2.200 (S_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: 411 Temperature: 1.350000 Total energy: -267.496194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.496194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.662850 (E_RNA) where: Base-Base interactions energy: -192.922 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.199 local terms energy: -74.542388 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -302.019629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.195057 (E_RNA) where: Base-Base interactions energy: -208.396 where: short stacking energy: -93.960 Base-Backbone interact. energy: -0.107 local terms energy: -93.691720 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -294.452984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.452984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.452984 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.019 local terms energy: -88.959008 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 1.000000 Total energy: -290.227454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.227454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.352375 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.015 local terms energy: -100.535186 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -291.393993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.393993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.465394 (E_RNA) where: Base-Base interactions energy: -199.383 where: short stacking energy: -84.765 Base-Backbone interact. energy: -1.161 local terms energy: -90.921091 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -24.647 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -286.646684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.646684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798956 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.002 local terms energy: -90.516182 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -277.450148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.986114 (E_RNA) where: Base-Base interactions energy: -186.964 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.005 local terms energy: -91.017395 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -291.568935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.568935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.666457 (E_RNA) where: Base-Base interactions energy: -199.697 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.000 local terms energy: -91.969317 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -26.279 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -267.804037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.804037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.725939 (E_RNA) where: Base-Base interactions energy: -183.317 where: short stacking energy: -80.735 Base-Backbone interact. energy: 1.170 local terms energy: -86.578918 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.922 (S_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: 412 Temperature: 1.300000 Total energy: -263.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.216572 (E_RNA) where: Base-Base interactions energy: -172.814 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.003 local terms energy: -91.399445 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.472 (S_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: 412 Temperature: 1.350000 Total energy: -259.395481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.395481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.540012 (E_RNA) where: Base-Base interactions energy: -180.465 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.044 local terms energy: -79.031086 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -303.214776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.214776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.391912 (E_RNA) where: Base-Base interactions energy: -210.689 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.018 local terms energy: -92.685271 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -297.456151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.456151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.636883 (E_RNA) where: Base-Base interactions energy: -206.656 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.003 local terms energy: -90.978600 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -27.073 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: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -292.272213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.702370 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.240 local terms energy: -90.098467 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.430 (S_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: 413 Temperature: 1.050000 Total energy: -293.608340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.608340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.666858 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.001 local terms energy: -91.342338 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -27.140 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -282.085477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.085477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.217895 (E_RNA) where: Base-Base interactions energy: -193.684 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.103 local terms energy: -88.431097 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -274.663377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.663377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.799555 (E_RNA) where: Base-Base interactions energy: -187.781 where: short stacking energy: -80.144 Base-Backbone interact. energy: 0.061 local terms energy: -87.079135 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -280.810646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.924689 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -90.049 Base-Backbone interact. energy: -0.002 local terms energy: -83.052017 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -269.466591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.730385 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.234 local terms energy: -78.103681 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -267.337456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.337456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.585259 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.000 local terms energy: -80.640840 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -257.070722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.527004 (E_RNA) where: Base-Base interactions energy: -185.474 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.141 local terms energy: -71.912127 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -7.345 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.456 (S_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: 414 Temperature: 0.900000 Total energy: -295.598781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.598781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.824166 (E_RNA) where: Base-Base interactions energy: -204.603 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.003 local terms energy: -91.218875 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -297.093137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.093137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.100045 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.001 local terms energy: -97.168660 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -24.848 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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -296.379336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.379336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.452962 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -87.913 Base-Backbone interact. energy: 0.660 local terms energy: -94.180018 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -26.215 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -288.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.504893 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.004 local terms energy: -91.388369 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -24.649 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -279.737017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.737017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.869030 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.007 local terms energy: -89.246725 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -280.852281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.852281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.895013 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -79.396 Base-Backbone interact. energy: -0.010 local terms energy: -91.119247 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -271.498630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.960284 (E_RNA) where: Base-Base interactions energy: -185.680 where: short stacking energy: -76.446 Base-Backbone interact. energy: 0.328 local terms energy: -86.608357 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.462 (S_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: 414 Temperature: 1.250000 Total energy: -279.960784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.960784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.324177 (E_RNA) where: Base-Base interactions energy: -188.809 where: short stacking energy: -82.734 Base-Backbone interact. energy: 0.513 local terms energy: -92.027935 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.363 (S_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: 414 Temperature: 1.300000 Total energy: -267.783891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.783891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.172663 (E_RNA) where: Base-Base interactions energy: -185.371 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.018 local terms energy: -82.784353 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.389 (S_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: 414 Temperature: 1.350000 Total energy: -263.602800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.602800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.897114 (E_RNA) where: Base-Base interactions energy: -175.554 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.180 local terms energy: -88.162822 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -28.129 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -301.191738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.191738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.348490 (E_RNA) where: Base-Base interactions energy: -202.939 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.366 local terms energy: -98.043797 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -27.905 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: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -300.300149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.300149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382267 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -87.991 Base-Backbone interact. energy: -0.002 local terms energy: -94.562696 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -293.741402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.741402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.030736 (E_RNA) where: Base-Base interactions energy: -201.665 where: short stacking energy: -84.519 Base-Backbone interact. energy: -0.655 local terms energy: -91.710725 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -291.425866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.425866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.547949 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -89.744 Base-Backbone interact. energy: 0.057 local terms energy: -95.144643 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -25.938 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -278.209695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.209695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.256850 (E_RNA) where: Base-Base interactions energy: -189.456 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.004 local terms energy: -88.796717 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -277.183120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.183120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.423627 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -78.639 Base-Backbone interact. energy: 0.307 local terms energy: -88.157407 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -278.952893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.952893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114188 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.101 local terms energy: -83.119575 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -24.763 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -271.743305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.743305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.859568 (E_RNA) where: Base-Base interactions energy: -195.024 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.003 local terms energy: -76.832837 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -8.430 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -268.525416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.525416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.761876 (E_RNA) where: Base-Base interactions energy: -184.145 where: short stacking energy: -80.051 Base-Backbone interact. energy: 0.229 local terms energy: -84.846063 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -261.989533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.989533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193636 (E_RNA) where: Base-Base interactions energy: -182.295 where: short stacking energy: -74.490 Base-Backbone interact. energy: -0.010 local terms energy: -79.888987 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -302.240219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.240219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363402 (E_RNA) where: Base-Base interactions energy: -206.726 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.333 local terms energy: -95.303578 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -300.940559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.940559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.053099 (E_RNA) where: Base-Base interactions energy: -209.218 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.006 local terms energy: -91.829032 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -291.701039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.168897 (E_RNA) where: Base-Base interactions energy: -194.801 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.018 local terms energy: -97.350013 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -287.014025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.014025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.334984 (E_RNA) where: Base-Base interactions energy: -195.415 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.076 local terms energy: -91.843352 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.321 (S_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: 416 Temperature: 1.100000 Total energy: -295.936559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.936559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.063379 (E_RNA) where: Base-Base interactions energy: -202.881 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.001 local terms energy: -93.181764 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -288.841423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.841423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.866214 (E_RNA) where: Base-Base interactions energy: -197.212 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.217 local terms energy: -91.437065 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -28.074 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -277.461533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.461533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.705806 (E_RNA) where: Base-Base interactions energy: -189.524 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.683 local terms energy: -87.498979 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -278.285294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.327181 (E_RNA) where: Base-Base interactions energy: -200.016 where: short stacking energy: -83.684 Base-Backbone interact. energy: 0.081 local terms energy: -78.392028 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -274.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.995569 (E_RNA) where: Base-Base interactions energy: -186.593 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.087 local terms energy: -88.315570 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -27.559 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -270.282116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.282116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.822753 (E_RNA) where: Base-Base interactions energy: -187.203 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.023 local terms energy: -83.596664 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.541 (S_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: 417 Temperature: 0.900000 Total energy: -304.576210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.576210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.576210 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.877 local terms energy: -94.838370 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -293.931259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.931259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.969749 (E_RNA) where: Base-Base interactions energy: -205.612 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.084 local terms energy: -88.273962 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -27.625 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -299.436536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.436536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.705201 (E_RNA) where: Base-Base interactions energy: -203.505 where: short stacking energy: -88.547 Base-Backbone interact. energy: -0.063 local terms energy: -96.137489 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -26.683 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -285.442347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.442347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.557404 (E_RNA) where: Base-Base interactions energy: -194.988 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.421 local terms energy: -90.149219 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -23.292 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -290.147250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.147250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.217536 (E_RNA) where: Base-Base interactions energy: -200.498 where: short stacking energy: -81.361 Base-Backbone interact. energy: -0.014 local terms energy: -89.705648 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -27.455 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: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -282.117402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.117402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.675083 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -80.671 Base-Backbone interact. energy: 0.775 local terms energy: -91.456218 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.558 (S_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: 417 Temperature: 1.200000 Total energy: -275.224522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.224522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.308701 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.634 local terms energy: -75.257188 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -25.750 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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -272.815226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.815226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.853380 (E_RNA) where: Base-Base interactions energy: -193.332 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.093 local terms energy: -79.428075 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -22.745 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: 417 Temperature: 1.300000 Total energy: -274.472505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.472505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.909790 (E_RNA) where: Base-Base interactions energy: -191.501 where: short stacking energy: -83.982 Base-Backbone interact. energy: -0.217 local terms energy: -83.191934 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.437 (S_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: 417 Temperature: 1.350000 Total energy: -251.709137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.709137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.016080 (E_RNA) where: Base-Base interactions energy: -172.123 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.790 local terms energy: -79.102924 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -19.357 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -309.649057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.649057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.750452 (E_RNA) where: Base-Base interactions energy: -207.066 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.088 local terms energy: -102.596117 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -297.356040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.356040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.377569 (E_RNA) where: Base-Base interactions energy: -206.087 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.123 local terms energy: -91.168431 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -300.793393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.793393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.825580 (E_RNA) where: Base-Base interactions energy: -211.122 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.168 local terms energy: -89.535540 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -26.244 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -290.215163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.215163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.401835 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.203 local terms energy: -88.084011 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -289.268450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.268450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486500 (E_RNA) where: Base-Base interactions energy: -197.647 where: short stacking energy: -90.537 Base-Backbone interact. energy: -0.003 local terms energy: -91.836307 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -291.867848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.867848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.940876 (E_RNA) where: Base-Base interactions energy: -199.752 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.110 local terms energy: -92.079448 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -27.605 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -278.186645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.186645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.225606 (E_RNA) where: Base-Base interactions energy: -193.665 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.331 local terms energy: -84.228972 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -275.158717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.158717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.284271 (E_RNA) where: Base-Base interactions energy: -186.513 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.100 local terms energy: -88.671481 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -278.732445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.732445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.937389 (E_RNA) where: Base-Base interactions energy: -194.450 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.100 local terms energy: -84.387315 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -262.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878516 (E_RNA) where: Base-Base interactions energy: -183.658 where: short stacking energy: -78.807 Base-Backbone interact. energy: -0.064 local terms energy: -79.157212 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -22.046 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -299.851862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.153349 (E_RNA) where: Base-Base interactions energy: -206.740 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.098 local terms energy: -93.314819 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -292.735361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.735361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.749756 (E_RNA) where: Base-Base interactions energy: -200.147 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.480 local terms energy: -92.122454 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -26.994 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -292.900708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.900708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.032875 (E_RNA) where: Base-Base interactions energy: -206.683 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.004 local terms energy: -86.345665 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -296.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.640382 (E_RNA) where: Base-Base interactions energy: -206.219 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.076 local terms energy: -90.345369 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -286.554085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.554085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.711080 (E_RNA) where: Base-Base interactions energy: -199.124 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.281 local terms energy: -87.306004 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -23.753 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -286.328726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.328726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.551671 (E_RNA) where: Base-Base interactions energy: -204.219 where: short stacking energy: -82.643 Base-Backbone interact. energy: -0.162 local terms energy: -82.171093 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -273.986754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.986754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.305471 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.120 local terms energy: -90.265027 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.319 (S_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: 419 Temperature: 1.250000 Total energy: -278.284323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.284323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.856920 (E_RNA) where: Base-Base interactions energy: -204.670 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.658 local terms energy: -73.528460 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.573 (S_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: 419 Temperature: 1.300000 Total energy: -274.440723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.440723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706295 (E_RNA) where: Base-Base interactions energy: -202.132 where: short stacking energy: -89.638 Base-Backbone interact. energy: -0.723 local terms energy: -71.852095 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -259.481082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.481082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.716338 (E_RNA) where: Base-Base interactions energy: -179.272 where: short stacking energy: -72.712 Base-Backbone interact. energy: 1.650 local terms energy: -82.094272 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -298.849171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.849171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.022772 (E_RNA) where: Base-Base interactions energy: -205.174 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.001 local terms energy: -93.847520 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -26.985 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -298.451418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.451418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.581860 (E_RNA) where: Base-Base interactions energy: -203.505 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.001 local terms energy: -95.075395 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -25.462 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -290.667521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.667521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.004822 (E_RNA) where: Base-Base interactions energy: -203.695 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.003 local terms energy: -87.306932 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -294.168263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.168263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.264637 (E_RNA) where: Base-Base interactions energy: -199.349 where: short stacking energy: -87.034 Base-Backbone interact. energy: -0.932 local terms energy: -93.983022 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -26.431 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: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -287.551685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.551685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.690598 (E_RNA) where: Base-Base interactions energy: -198.057 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.457 local terms energy: -89.176669 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -28.380 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -284.056771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.056771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.068661 (E_RNA) where: Base-Base interactions energy: -193.743 where: short stacking energy: -79.509 Base-Backbone interact. energy: -0.067 local terms energy: -90.258700 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -277.830935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.830935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523398 (E_RNA) where: Base-Base interactions energy: -186.266 where: short stacking energy: -77.571 Base-Backbone interact. energy: 1.028 local terms energy: -93.285313 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.692 (S_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: 420 Temperature: 1.250000 Total energy: -276.938454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.938454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.121773 (E_RNA) where: Base-Base interactions energy: -190.022 where: short stacking energy: -86.285 Base-Backbone interact. energy: 0.116 local terms energy: -87.215796 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -25.042 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -250.672789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.672789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.849753 (E_RNA) where: Base-Base interactions energy: -176.347 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.595 local terms energy: -73.907420 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -259.536380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.536380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.904954 (E_RNA) where: Base-Base interactions energy: -178.428 where: short stacking energy: -81.189 Base-Backbone interact. energy: 0.022 local terms energy: -81.498684 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.369 (S_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: 421 Temperature: 0.900000 Total energy: -305.307777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.307777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.570383 (E_RNA) where: Base-Base interactions energy: -206.383 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.019 local terms energy: -99.167944 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -27.905 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -294.332344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.332344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.536969 (E_RNA) where: Base-Base interactions energy: -198.863 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.600 local terms energy: -95.074763 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -293.649423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.649423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.780803 (E_RNA) where: Base-Base interactions energy: -201.285 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.003 local terms energy: -92.493198 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -29.233 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -290.687766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.687766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.840987 (E_RNA) where: Base-Base interactions energy: -197.682 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.655 local terms energy: -92.503481 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -292.323153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.323153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.394515 (E_RNA) where: Base-Base interactions energy: -205.457 where: short stacking energy: -83.639 Base-Backbone interact. energy: -0.003 local terms energy: -86.934338 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -285.297504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.466298 (E_RNA) where: Base-Base interactions energy: -191.032 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.962 local terms energy: -93.471831 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -282.243616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.243616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.367776 (E_RNA) where: Base-Base interactions energy: -190.895 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.012 local terms energy: -91.461135 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -272.694877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.694877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.940473 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -80.031 Base-Backbone interact. energy: -0.455 local terms energy: -89.342531 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -22.144 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: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -276.173796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.173796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.205454 (E_RNA) where: Base-Base interactions energy: -189.426 where: short stacking energy: -79.016 Base-Backbone interact. energy: 0.994 local terms energy: -87.774281 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -253.665509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.665509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.058566 (E_RNA) where: Base-Base interactions energy: -188.405 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.006 local terms energy: -65.647675 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -9.725 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -2.378 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.393 (S_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: 422 Temperature: 0.900000 Total energy: -307.834373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.834373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.168320 (E_RNA) where: Base-Base interactions energy: -210.274 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.098 local terms energy: -97.796621 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -27.942 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: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -292.580890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.580890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.868357 (E_RNA) where: Base-Base interactions energy: -196.762 where: short stacking energy: -86.692 Base-Backbone interact. energy: -0.004 local terms energy: -96.102381 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -299.127264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.127264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.149983 (E_RNA) where: Base-Base interactions energy: -206.936 where: short stacking energy: -86.505 Base-Backbone interact. energy: -0.157 local terms energy: -92.056945 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -293.881015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.881015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.030618 (E_RNA) where: Base-Base interactions energy: -201.084 where: short stacking energy: -88.159 Base-Backbone interact. energy: -0.242 local terms energy: -92.704076 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -284.115525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.115525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.170282 (E_RNA) where: Base-Base interactions energy: -196.636 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.339 local terms energy: -87.194879 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -25.400 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: 422 Temperature: 1.150000 Total energy: -277.985908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.985908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.056749 (E_RNA) where: Base-Base interactions energy: -189.383 where: short stacking energy: -76.097 Base-Backbone interact. energy: -1.135 local terms energy: -87.538456 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -276.680434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.992845 (E_RNA) where: Base-Base interactions energy: -189.925 where: short stacking energy: -78.004 Base-Backbone interact. energy: 0.852 local terms energy: -87.920115 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -269.693865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.693865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.933470 (E_RNA) where: Base-Base interactions energy: -184.329 where: short stacking energy: -76.537 Base-Backbone interact. energy: 1.876 local terms energy: -87.480111 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -268.717127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.717127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.976444 (E_RNA) where: Base-Base interactions energy: -172.794 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.086 local terms energy: -96.096701 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -267.879451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.879451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.430511 (E_RNA) where: Base-Base interactions energy: -185.153 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.005 local terms energy: -83.272124 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.551 (S_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: 423 Temperature: 0.900000 Total energy: -302.799332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.799332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.852341 (E_RNA) where: Base-Base interactions energy: -207.855 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.108 local terms energy: -94.889633 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -305.436356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.436356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.481289 (E_RNA) where: Base-Base interactions energy: -207.532 where: short stacking energy: -89.390 Base-Backbone interact. energy: -0.431 local terms energy: -97.518769 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -294.008217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.008217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.290028 (E_RNA) where: Base-Base interactions energy: -199.866 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.002 local terms energy: -94.422153 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -289.351296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.351296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.434334 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.283 local terms energy: -90.400536 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -23.910 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -285.149013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.149013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.313245 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.010 local terms energy: -82.482830 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -26.899 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -284.173486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.173486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.660123 (E_RNA) where: Base-Base interactions energy: -195.581 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.000 local terms energy: -89.078899 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.487 (S_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: 423 Temperature: 1.200000 Total energy: -277.030059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.030059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.561603 (E_RNA) where: Base-Base interactions energy: -187.582 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.003 local terms energy: -89.976261 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.532 (S_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: 423 Temperature: 1.250000 Total energy: -272.686794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.926816 (E_RNA) where: Base-Base interactions energy: -186.457 where: short stacking energy: -81.053 Base-Backbone interact. energy: 0.786 local terms energy: -87.256486 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -261.248094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.248094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.466604 (E_RNA) where: Base-Base interactions energy: -197.656 where: short stacking energy: -78.467 Base-Backbone interact. energy: -0.348 local terms energy: -63.462896 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.219 (S_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: 423 Temperature: 1.350000 Total energy: -268.396428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.396428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644287 (E_RNA) where: Base-Base interactions energy: -180.313 where: short stacking energy: -72.433 Base-Backbone interact. energy: 1.044 local terms energy: -89.374489 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -296.242704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.242704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.431425 (E_RNA) where: Base-Base interactions energy: -206.877 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.040 local terms energy: -89.514388 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -26.808 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -304.347299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.347299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.466834 (E_RNA) where: Base-Base interactions energy: -210.771 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.008 local terms energy: -93.687857 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -299.362949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.362949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.378622 (E_RNA) where: Base-Base interactions energy: -212.781 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.469 local terms energy: -86.128500 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -22.071 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -287.677302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.677302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.824926 (E_RNA) where: Base-Base interactions energy: -195.001 where: short stacking energy: -84.794 Base-Backbone interact. energy: -0.619 local terms energy: -92.204910 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -27.276 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -286.360741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.360741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.364901 (E_RNA) where: Base-Base interactions energy: -192.902 where: short stacking energy: -85.343 Base-Backbone interact. energy: -0.262 local terms energy: -93.201063 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -27.032 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -283.778720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.884695 (E_RNA) where: Base-Base interactions energy: -198.748 where: short stacking energy: -88.656 Base-Backbone interact. energy: 0.051 local terms energy: -85.187512 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -26.307 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -278.198332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.198332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.307407 (E_RNA) where: Base-Base interactions energy: -194.573 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.168 local terms energy: -83.566750 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -264.653064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.653064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.827271 (E_RNA) where: Base-Base interactions energy: -183.357 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.043 local terms energy: -81.427789 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -24.030 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -274.600553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.600553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906549 (E_RNA) where: Base-Base interactions energy: -192.821 where: short stacking energy: -81.751 Base-Backbone interact. energy: 0.108 local terms energy: -82.194060 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -21.781 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -266.558491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.558491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.912790 (E_RNA) where: Base-Base interactions energy: -184.267 where: short stacking energy: -77.315 Base-Backbone interact. energy: 0.016 local terms energy: -82.661854 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -301.536122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.536122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.882631 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -91.620 Base-Backbone interact. energy: 0.135 local terms energy: -99.510217 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.347 (S_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: 425 Temperature: 0.950000 Total energy: -296.136463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.136463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.159999 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.002 local terms energy: -100.492761 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -25.880 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -295.707205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.707205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.767059 (E_RNA) where: Base-Base interactions energy: -201.858 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.005 local terms energy: -93.904286 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -287.632462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.632462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.749513 (E_RNA) where: Base-Base interactions energy: -199.032 where: short stacking energy: -88.833 Base-Backbone interact. energy: -0.044 local terms energy: -88.673035 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -24.367 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -283.710041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.710041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.243045 (E_RNA) where: Base-Base interactions energy: -196.725 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.060 local terms energy: -87.457758 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.533 (S_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: 425 Temperature: 1.150000 Total energy: -290.668832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.668832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.686644 (E_RNA) where: Base-Base interactions energy: -199.170 where: short stacking energy: -83.025 Base-Backbone interact. energy: -0.001 local terms energy: -91.515924 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -280.215032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.215032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.390841 (E_RNA) where: Base-Base interactions energy: -193.578 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.045 local terms energy: -86.768117 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -277.547757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.547757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.152263 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.006 local terms energy: -80.849665 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.605 (S_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: 425 Temperature: 1.300000 Total energy: -266.317179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.317179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.412207 (E_RNA) where: Base-Base interactions energy: -180.119 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.120 local terms energy: -86.172516 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -26.088 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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -256.488229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.488229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.310360 (E_RNA) where: Base-Base interactions energy: -175.030 where: short stacking energy: -79.478 Base-Backbone interact. energy: -0.433 local terms energy: -81.847468 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.822 (S_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: 426 Temperature: 0.900000 Total energy: -303.110979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.110979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.210852 (E_RNA) where: Base-Base interactions energy: -206.641 where: short stacking energy: -89.726 Base-Backbone interact. energy: -0.001 local terms energy: -96.568688 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -25.086 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: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -300.245945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.245945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.508611 (E_RNA) where: Base-Base interactions energy: -209.097 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.687 local terms energy: -90.723909 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -27.881 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -300.896716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.896716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.912774 (E_RNA) where: Base-Base interactions energy: -204.723 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.436 local terms energy: -95.754156 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -287.717817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.717817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.779341 (E_RNA) where: Base-Base interactions energy: -207.460 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.409 local terms energy: -79.910131 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -26.954 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -285.995044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.995044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.170658 (E_RNA) where: Base-Base interactions energy: -200.630 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.467 local terms energy: -85.073694 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -286.618187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.618187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.768472 (E_RNA) where: Base-Base interactions energy: -201.758 where: short stacking energy: -87.009 Base-Backbone interact. energy: -0.604 local terms energy: -84.406742 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -278.725742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.725742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.878140 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.003 local terms energy: -84.922963 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -279.697401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.697401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.704307 (E_RNA) where: Base-Base interactions energy: -194.382 where: short stacking energy: -81.578 Base-Backbone interact. energy: -0.100 local terms energy: -85.222266 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -251.057750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.556623 (E_RNA) where: Base-Base interactions energy: -176.239 where: short stacking energy: -76.045 Base-Backbone interact. energy: -0.311 local terms energy: -75.006983 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.499 (S_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: 426 Temperature: 1.350000 Total energy: -257.466306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.466306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.656136 (E_RNA) where: Base-Base interactions energy: -187.469 where: short stacking energy: -73.892 Base-Backbone interact. energy: -0.025 local terms energy: -70.162278 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -8.834 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -302.182455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.182455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.318963 (E_RNA) where: Base-Base interactions energy: -203.437 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.001 local terms energy: -98.880354 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -29.412 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: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -297.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.868408 (E_RNA) where: Base-Base interactions energy: -206.150 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.244 local terms energy: -91.474134 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -294.681379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.681379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.031413 (E_RNA) where: Base-Base interactions energy: -203.513 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.001 local terms energy: -91.516906 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.350 (S_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: 427 Temperature: 1.050000 Total energy: -294.839983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.839983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.108697 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -86.042 Base-Backbone interact. energy: -0.006 local terms energy: -91.023591 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -9.396 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -28.819 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -282.584118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.584118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.181979 (E_RNA) where: Base-Base interactions energy: -191.144 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.672 local terms energy: -91.365828 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.598 (S_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: 427 Temperature: 1.150000 Total energy: -282.188652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.188652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.214023 (E_RNA) where: Base-Base interactions energy: -195.654 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.297 local terms energy: -86.262851 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -284.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439985 (E_RNA) where: Base-Base interactions energy: -194.976 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.592 local terms energy: -88.871178 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -271.750875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.750875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.968545 (E_RNA) where: Base-Base interactions energy: -187.952 where: short stacking energy: -75.898 Base-Backbone interact. energy: 0.694 local terms energy: -84.710895 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -270.615345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.615345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.777220 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -70.593 Base-Backbone interact. energy: -0.053 local terms energy: -85.116170 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -20.898 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -210.521719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.753432 (E_RNA) where: Base-Base interactions energy: -150.492 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.123 local terms energy: -63.138477 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -8.666 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 3.232 (S_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: 428 Temperature: 0.900000 Total energy: -307.917524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.917524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.068489 (E_RNA) where: Base-Base interactions energy: -208.448 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.135 local terms energy: -99.484786 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -28.666 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -302.810819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.810819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.011191 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -85.317 Base-Backbone interact. energy: 0.169 local terms energy: -96.738331 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.200 (S_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: 428 Temperature: 1.000000 Total energy: -294.694285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.694285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.947615 (E_RNA) where: Base-Base interactions energy: -203.157 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.001 local terms energy: -91.789354 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -289.185110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.185110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.389277 (E_RNA) where: Base-Base interactions energy: -199.537 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.142 local terms energy: -89.710042 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -288.078434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.078434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.504739 (E_RNA) where: Base-Base interactions energy: -198.374 where: short stacking energy: -90.634 Base-Backbone interact. energy: -0.156 local terms energy: -89.974743 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.426 (S_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: 428 Temperature: 1.150000 Total energy: -282.997085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.997085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.220003 (E_RNA) where: Base-Base interactions energy: -195.971 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.065 local terms energy: -87.184749 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -284.274246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.274246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.337632 (E_RNA) where: Base-Base interactions energy: -194.601 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.292 local terms energy: -89.444437 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -273.704172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.704172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.796779 (E_RNA) where: Base-Base interactions energy: -190.238 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.008 local terms energy: -83.550149 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -269.954394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.954394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.147479 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.043 local terms energy: -79.726563 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -236.234499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.234499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.561071 (E_RNA) where: Base-Base interactions energy: -160.769 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.016 local terms energy: -75.776138 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -302.957583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.957583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.226822 (E_RNA) where: Base-Base interactions energy: -209.386 where: short stacking energy: -92.415 Base-Backbone interact. energy: -0.003 local terms energy: -93.838221 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -26.743 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -296.152916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.152916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.229205 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.003 local terms energy: -93.162457 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -25.450 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: 429 Temperature: 1.000000 Total energy: -295.141306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.141306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.245575 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.170 local terms energy: -87.839409 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -25.551 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: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -282.281303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.281303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.502734 (E_RNA) where: Base-Base interactions energy: -198.561 where: short stacking energy: -83.338 Base-Backbone interact. energy: -0.042 local terms energy: -83.899132 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -23.819 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -287.689372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.689372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.734621 (E_RNA) where: Base-Base interactions energy: -195.811 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.057 local terms energy: -91.866329 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -285.368720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.368720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.623513 (E_RNA) where: Base-Base interactions energy: -199.489 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.280 local terms energy: -85.853730 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -273.540875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.540875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769191 (E_RNA) where: Base-Base interactions energy: -191.420 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.078 local terms energy: -82.271006 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -267.848354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.848354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.956293 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -83.592 Base-Backbone interact. energy: -0.018 local terms energy: -81.884749 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -22.859 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: 429 Temperature: 1.300000 Total energy: -268.634497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.634497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.704823 (E_RNA) where: Base-Base interactions energy: -190.875 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.004 local terms energy: -77.825927 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -24.418 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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -249.837512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.837512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.963989 (E_RNA) where: Base-Base interactions energy: -172.410 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.001 local terms energy: -77.553197 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -22.309 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -299.470379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.470379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.706656 (E_RNA) where: Base-Base interactions energy: -202.706 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.018 local terms energy: -96.982336 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -300.067251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.067251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.076108 (E_RNA) where: Base-Base interactions energy: -209.198 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.043 local terms energy: -90.835607 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -292.943573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.943573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.119452 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.023 local terms energy: -91.573433 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -297.005591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.005591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.029349 (E_RNA) where: Base-Base interactions energy: -208.071 where: short stacking energy: -87.913 Base-Backbone interact. energy: -0.126 local terms energy: -88.832158 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -24.938 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: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -285.750022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.750022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.938806 (E_RNA) where: Base-Base interactions energy: -197.969 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.109 local terms energy: -87.861264 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -26.229 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -281.437944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.437944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.561805 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.002 local terms energy: -92.233753 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -273.218147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.218147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.432675 (E_RNA) where: Base-Base interactions energy: -190.821 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.159 local terms energy: -82.452631 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -271.484818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.484818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.820773 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -81.030 Base-Backbone interact. energy: -0.369 local terms energy: -83.594277 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -269.772665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.772665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.184577 (E_RNA) where: Base-Base interactions energy: -187.270 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.004 local terms energy: -82.910423 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.412 (S_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: 430 Temperature: 1.350000 Total energy: -261.785695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.785695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.944437 (E_RNA) where: Base-Base interactions energy: -186.000 where: short stacking energy: -82.203 Base-Backbone interact. energy: 3.541 local terms energy: -79.485252 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -8.986 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -298.676981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.800854 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.050 local terms energy: -92.314139 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -28.745 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -292.743633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.016250 (E_RNA) where: Base-Base interactions energy: -203.262 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.087 local terms energy: -89.667260 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -293.823305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.155679 (E_RNA) where: Base-Base interactions energy: -203.315 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.004 local terms energy: -90.836981 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.332 (S_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: 431 Temperature: 1.050000 Total energy: -286.545253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.545253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.610560 (E_RNA) where: Base-Base interactions energy: -197.837 where: short stacking energy: -82.198 Base-Backbone interact. energy: 0.301 local terms energy: -89.073717 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -288.489723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.656308 (E_RNA) where: Base-Base interactions energy: -199.082 where: short stacking energy: -85.395 Base-Backbone interact. energy: -0.000 local terms energy: -89.573936 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -282.167110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.167110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.379791 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.011 local terms energy: -88.530119 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -278.402556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.402556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.446403 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.127 local terms energy: -83.756603 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -270.945843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.945843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.326248 (E_RNA) where: Base-Base interactions energy: -187.286 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.095 local terms energy: -83.945268 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -270.278900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.278900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479948 (E_RNA) where: Base-Base interactions energy: -189.167 where: short stacking energy: -80.650 Base-Backbone interact. energy: -0.077 local terms energy: -81.235978 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -25.022 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -238.608624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.608624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.611971 (E_RNA) where: Base-Base interactions energy: -160.453 where: short stacking energy: -68.804 Base-Backbone interact. energy: -0.061 local terms energy: -80.097888 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -303.280733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.280733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.409858 (E_RNA) where: Base-Base interactions energy: -209.349 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.001 local terms energy: -94.059339 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -26.571 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -299.116757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.116757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.350575 (E_RNA) where: Base-Base interactions energy: -205.488 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.000 local terms energy: -93.861997 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -297.453016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586653 (E_RNA) where: Base-Base interactions energy: -200.630 where: short stacking energy: -84.456 Base-Backbone interact. energy: -0.000 local terms energy: -96.956085 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -28.217 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -281.997978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.997978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.085162 (E_RNA) where: Base-Base interactions energy: -189.182 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.184 local terms energy: -92.719308 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -25.782 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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -284.694831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.694831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.920445 (E_RNA) where: Base-Base interactions energy: -201.804 where: short stacking energy: -85.183 Base-Backbone interact. energy: -0.125 local terms energy: -82.991055 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -25.987 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -286.005976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.005976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.144169 (E_RNA) where: Base-Base interactions energy: -199.525 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.044 local terms energy: -86.575509 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.491 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -276.323954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.323954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.694350 (E_RNA) where: Base-Base interactions energy: -190.130 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.152 local terms energy: -86.412324 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.370 (S_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: 432 Temperature: 1.250000 Total energy: -276.512440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.512440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.876545 (E_RNA) where: Base-Base interactions energy: -194.675 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.011 local terms energy: -82.190643 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.364 (S_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: 432 Temperature: 1.300000 Total energy: -276.173241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.173241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.458718 (E_RNA) where: Base-Base interactions energy: -190.947 where: short stacking energy: -78.511 Base-Backbone interact. energy: -0.412 local terms energy: -85.099762 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -220.734509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.734509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.791503 (E_RNA) where: Base-Base interactions energy: -152.071 where: short stacking energy: -66.897 Base-Backbone interact. energy: -0.013 local terms energy: -69.707072 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -9.968 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -301.301496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.301496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.605616 (E_RNA) where: Base-Base interactions energy: -211.647 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.003 local terms energy: -89.956025 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -301.020137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.020137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167601 (E_RNA) where: Base-Base interactions energy: -208.706 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.072 local terms energy: -92.389952 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -27.010 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: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -303.059412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.059412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.143038 (E_RNA) where: Base-Base interactions energy: -207.936 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.001 local terms energy: -95.206350 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -294.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.199926 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.158 local terms energy: -93.509728 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -296.264276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.264276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.435185 (E_RNA) where: Base-Base interactions energy: -206.195 where: short stacking energy: -86.169 Base-Backbone interact. energy: -0.018 local terms energy: -90.222689 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -280.703662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.703662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.072264 (E_RNA) where: Base-Base interactions energy: -191.453 where: short stacking energy: -78.290 Base-Backbone interact. energy: -0.243 local terms energy: -89.376414 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.369 (S_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: 433 Temperature: 1.200000 Total energy: -270.707096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.962917 (E_RNA) where: Base-Base interactions energy: -197.623 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.745 local terms energy: -72.594870 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -277.984430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.984430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.074092 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.337 local terms energy: -81.350975 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -270.672394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.672394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.274255 (E_RNA) where: Base-Base interactions energy: -188.849 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.059 local terms energy: -82.366476 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.602 (S_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: 433 Temperature: 1.350000 Total energy: -263.917497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.917497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.124591 (E_RNA) where: Base-Base interactions energy: -187.038 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.596 local terms energy: -76.490216 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -300.164796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.164796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.178725 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -88.947 Base-Backbone interact. energy: -0.028 local terms energy: -96.474511 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -27.188 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -300.268756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.545575 (E_RNA) where: Base-Base interactions energy: -202.849 where: short stacking energy: -92.252 Base-Backbone interact. energy: -0.001 local terms energy: -97.695294 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.277 (S_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: 434 Temperature: 1.000000 Total energy: -300.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.023312 (E_RNA) where: Base-Base interactions energy: -205.830 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.056 local terms energy: -95.137689 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.326 (S_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: 434 Temperature: 1.050000 Total energy: -291.751940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.751940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.043023 (E_RNA) where: Base-Base interactions energy: -205.317 where: short stacking energy: -88.470 Base-Backbone interact. energy: -0.003 local terms energy: -86.723331 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -291.653921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.653921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.704861 (E_RNA) where: Base-Base interactions energy: -201.658 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.099 local terms energy: -89.947616 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -28.170 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -287.197376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.197376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.325818 (E_RNA) where: Base-Base interactions energy: -196.483 where: short stacking energy: -84.213 Base-Backbone interact. energy: 0.122 local terms energy: -90.964387 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -26.807 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -270.996721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.996721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.010517 (E_RNA) where: Base-Base interactions energy: -189.498 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.039 local terms energy: -81.473067 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -23.124 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -281.032306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.032306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.121611 (E_RNA) where: Base-Base interactions energy: -193.366 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.289 local terms energy: -87.466635 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -260.283715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.283715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.822984 (E_RNA) where: Base-Base interactions energy: -190.335 where: short stacking energy: -85.582 Base-Backbone interact. energy: 1.540 local terms energy: -72.027689 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.539 (S_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: 434 Temperature: 1.350000 Total energy: -264.732572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.732572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.181487 (E_RNA) where: Base-Base interactions energy: -180.764 where: short stacking energy: -78.647 Base-Backbone interact. energy: -0.215 local terms energy: -84.202490 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.449 (S_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: 435 Temperature: 0.900000 Total energy: -310.338939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.338939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753097 (E_RNA) where: Base-Base interactions energy: -216.083 where: short stacking energy: -91.986 Base-Backbone interact. energy: -0.002 local terms energy: -94.668066 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.414 (S_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: 435 Temperature: 0.950000 Total energy: -299.484763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.484763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.484763 (E_RNA) where: Base-Base interactions energy: -200.813 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.279 local terms energy: -98.392528 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: -0.000 (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: 435 Temperature: 1.000000 Total energy: -297.087203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.087203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.185800 (E_RNA) where: Base-Base interactions energy: -200.406 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.002 local terms energy: -96.777746 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -25.421 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -297.152077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.152077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.178009 (E_RNA) where: Base-Base interactions energy: -203.830 where: short stacking energy: -87.026 Base-Backbone interact. energy: -0.005 local terms energy: -93.343425 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -25.981 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -287.024027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.024027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.119357 (E_RNA) where: Base-Base interactions energy: -200.399 where: short stacking energy: -89.858 Base-Backbone interact. energy: -0.102 local terms energy: -86.618084 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -27.263 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -276.529345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.529345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.660653 (E_RNA) where: Base-Base interactions energy: -189.184 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.141 local terms energy: -87.335635 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -23.662 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -278.911123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.911123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.004173 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.002 local terms energy: -78.619457 where: bonds (distance) C4'-P energy: -8.861 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -26.058 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -270.669844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.669844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.188375 (E_RNA) where: Base-Base interactions energy: -191.713 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.034 local terms energy: -79.440888 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.519 (S_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: 435 Temperature: 1.300000 Total energy: -276.734275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.734275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.882359 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.111 local terms energy: -84.460033 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -26.309 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: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -264.174241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.174241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.540770 (E_RNA) where: Base-Base interactions energy: -186.438 where: short stacking energy: -77.682 Base-Backbone interact. energy: 0.590 local terms energy: -78.693132 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -24.674 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -306.078745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.078745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.093564 (E_RNA) where: Base-Base interactions energy: -210.659 where: short stacking energy: -88.747 Base-Backbone interact. energy: -0.000 local terms energy: -95.434053 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -29.240 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -301.925022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.925022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.962184 (E_RNA) where: Base-Base interactions energy: -207.067 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.001 local terms energy: -94.894029 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -28.068 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -294.927565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.927565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.106173 (E_RNA) where: Base-Base interactions energy: -201.192 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.013 local terms energy: -93.900588 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -289.176590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.176590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.500823 (E_RNA) where: Base-Base interactions energy: -196.926 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.026 local terms energy: -92.548754 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -288.043157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.043157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203887 (E_RNA) where: Base-Base interactions energy: -196.891 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.094 local terms energy: -91.218786 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -25.734 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -281.893764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.081839 (E_RNA) where: Base-Base interactions energy: -196.552 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.615 local terms energy: -84.914761 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -27.390 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -273.634850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.634850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.778331 (E_RNA) where: Base-Base interactions energy: -189.317 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.002 local terms energy: -84.459308 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -270.545336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.545336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.986774 (E_RNA) where: Base-Base interactions energy: -187.964 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.252 local terms energy: -82.770279 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.441 (S_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: 436 Temperature: 1.300000 Total energy: -261.032260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.032260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.297405 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.003 local terms energy: -80.132691 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -270.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.809657 (E_RNA) where: Base-Base interactions energy: -184.575 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.506 local terms energy: -85.728683 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -305.687625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.687625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.687625 (E_RNA) where: Base-Base interactions energy: -208.838 where: short stacking energy: -89.785 Base-Backbone interact. energy: -0.095 local terms energy: -96.754731 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: -0.000 (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: 437 Temperature: 0.950000 Total energy: -293.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.424076 (E_RNA) where: Base-Base interactions energy: -203.030 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.004 local terms energy: -90.390038 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -27.997 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: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -297.700168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.700168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.053505 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -90.916 Base-Backbone interact. energy: -0.003 local terms energy: -91.164532 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -291.643777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.643777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.754261 (E_RNA) where: Base-Base interactions energy: -198.937 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.488 local terms energy: -92.329400 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -284.973594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.973594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.074354 (E_RNA) where: Base-Base interactions energy: -193.872 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.360 local terms energy: -90.842270 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -284.776184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.776184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960263 (E_RNA) where: Base-Base interactions energy: -202.515 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.133 local terms energy: -82.312856 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -275.396958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.396958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508123 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -78.798 Base-Backbone interact. energy: -0.006 local terms energy: -89.354883 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -25.362 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -268.862507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.862507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.159325 (E_RNA) where: Base-Base interactions energy: -192.272 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.722 local terms energy: -76.165310 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -270.328951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.328951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.130035 (E_RNA) where: Base-Base interactions energy: -183.087 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.001 local terms energy: -88.041705 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.801 (S_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: 437 Temperature: 1.350000 Total energy: -254.063412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.063412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.208505 (E_RNA) where: Base-Base interactions energy: -169.893 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.002 local terms energy: -84.313885 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -307.398382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.398382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.514860 (E_RNA) where: Base-Base interactions energy: -210.110 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.024 local terms energy: -97.380841 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -300.334801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.334801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.363864 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.586 local terms energy: -86.557048 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -292.445483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.445483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.715546 (E_RNA) where: Base-Base interactions energy: -205.061 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.239 local terms energy: -87.415315 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.270 (S_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: 438 Temperature: 1.050000 Total energy: -282.812551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.812551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.903932 (E_RNA) where: Base-Base interactions energy: -190.429 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.018 local terms energy: -92.456487 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -24.881 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -284.357482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.357482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439449 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.001 local terms energy: -88.396442 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -278.882590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.882590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.929801 (E_RNA) where: Base-Base interactions energy: -192.254 where: short stacking energy: -85.634 Base-Backbone interact. energy: 2.271 local terms energy: -88.947121 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -267.519881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.519881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.702281 (E_RNA) where: Base-Base interactions energy: -188.581 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.004 local terms energy: -79.117210 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -269.027932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.027932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.799251 (E_RNA) where: Base-Base interactions energy: -182.716 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.121 local terms energy: -86.962391 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.771 (S_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: 438 Temperature: 1.300000 Total energy: -272.098160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.098160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.327722 (E_RNA) where: Base-Base interactions energy: -188.221 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.080 local terms energy: -84.027150 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -25.106 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -275.423978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.423978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.878353 (E_RNA) where: Base-Base interactions energy: -184.095 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.052 local terms energy: -91.731387 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.454 (S_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: 439 Temperature: 0.900000 Total energy: -299.995909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.995909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.053269 (E_RNA) where: Base-Base interactions energy: -201.466 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.774 local terms energy: -97.813599 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -304.920141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.920141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.161020 (E_RNA) where: Base-Base interactions energy: -210.219 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.044 local terms energy: -94.897194 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -289.815048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.815048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.891098 (E_RNA) where: Base-Base interactions energy: -198.189 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.001 local terms energy: -91.700877 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -26.053 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: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -285.232267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.232267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.330269 (E_RNA) where: Base-Base interactions energy: -199.170 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.005 local terms energy: -86.154709 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -282.789685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.789685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.400179 (E_RNA) where: Base-Base interactions energy: -187.555 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.009 local terms energy: -95.836537 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.610 (S_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: 439 Temperature: 1.150000 Total energy: -285.877845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.877845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.929019 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -86.601 Base-Backbone interact. energy: 0.128 local terms energy: -89.623395 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -27.739 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -270.931479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.931479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.048656 (E_RNA) where: Base-Base interactions energy: -196.995 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.051 local terms energy: -74.002346 where: bonds (distance) C4'-P energy: -5.037 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -27.740 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -285.415602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.475718 (E_RNA) where: Base-Base interactions energy: -195.408 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.112 local terms energy: -89.956128 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -271.785883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.785883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.890677 (E_RNA) where: Base-Base interactions energy: -189.009 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.003 local terms energy: -82.878931 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -261.474876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.474876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.909524 (E_RNA) where: Base-Base interactions energy: -182.253 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.419 local terms energy: -79.237228 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.435 (S_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: 440 Temperature: 0.900000 Total energy: -299.224485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.224485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.292148 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.043 local terms energy: -98.721623 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -24.555 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: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -303.427716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.427716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.697897 (E_RNA) where: Base-Base interactions energy: -205.222 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.010 local terms energy: -98.465432 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.270 (S_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: 440 Temperature: 1.000000 Total energy: -295.271550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.271550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.337343 (E_RNA) where: Base-Base interactions energy: -202.973 where: short stacking energy: -92.158 Base-Backbone interact. energy: 0.872 local terms energy: -93.237086 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -296.400685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.400685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.703864 (E_RNA) where: Base-Base interactions energy: -204.821 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.563 local terms energy: -91.319437 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.303 (S_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: 440 Temperature: 1.100000 Total energy: -292.108630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.108630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.195212 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.001 local terms energy: -90.109731 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -265.790391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.790391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.348221 (E_RNA) where: Base-Base interactions energy: -179.235 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.018 local terms energy: -87.095574 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.558 (S_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: 440 Temperature: 1.200000 Total energy: -285.818356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.818356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.903821 (E_RNA) where: Base-Base interactions energy: -196.400 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.002 local terms energy: -89.501817 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -276.038526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.038526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.131640 (E_RNA) where: Base-Base interactions energy: -192.853 where: short stacking energy: -86.073 Base-Backbone interact. energy: -0.034 local terms energy: -83.244823 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -265.171263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.342590 (E_RNA) where: Base-Base interactions energy: -188.647 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.348 local terms energy: -76.347264 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -258.072372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.072372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513052 (E_RNA) where: Base-Base interactions energy: -189.215 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.109 local terms energy: -69.188455 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.441 (S_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: 441 Temperature: 0.900000 Total energy: -303.393035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.393035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.454806 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -87.329 Base-Backbone interact. energy: -0.003 local terms energy: -94.102995 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -295.427119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.427119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.694841 (E_RNA) where: Base-Base interactions energy: -200.762 where: short stacking energy: -92.802 Base-Backbone interact. energy: -0.016 local terms energy: -94.916816 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -26.937 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -286.147013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.147013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.366105 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -81.732 Base-Backbone interact. energy: -0.083 local terms energy: -84.846993 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.219 (S_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: 441 Temperature: 1.050000 Total energy: -294.525482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.525482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.727645 (E_RNA) where: Base-Base interactions energy: -202.209 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.002 local terms energy: -92.516654 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -25.237 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -287.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.927893 (E_RNA) where: Base-Base interactions energy: -198.844 where: short stacking energy: -83.590 Base-Backbone interact. energy: -0.182 local terms energy: -88.901602 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -27.992 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: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -279.095747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.095747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.428676 (E_RNA) where: Base-Base interactions energy: -189.779 where: short stacking energy: -84.205 Base-Backbone interact. energy: -0.035 local terms energy: -89.615045 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -273.467454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.467454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.768577 (E_RNA) where: Base-Base interactions energy: -190.811 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.009 local terms energy: -82.948363 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -275.315895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.315895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.687073 (E_RNA) where: Base-Base interactions energy: -191.476 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.126 local terms energy: -84.084965 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.371 (S_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: 441 Temperature: 1.300000 Total energy: -269.041409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.041409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.425579 (E_RNA) where: Base-Base interactions energy: -187.468 where: short stacking energy: -82.270 Base-Backbone interact. energy: 0.218 local terms energy: -82.175173 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -260.578546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.578546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.868343 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -73.998 Base-Backbone interact. energy: 0.677 local terms energy: -84.921336 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -305.485968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.485968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.612857 (E_RNA) where: Base-Base interactions energy: -209.849 where: short stacking energy: -93.181 Base-Backbone interact. energy: -0.370 local terms energy: -95.393876 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -28.570 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: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -303.146841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.146841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.256925 (E_RNA) where: Base-Base interactions energy: -209.753 where: short stacking energy: -93.340 Base-Backbone interact. energy: -0.001 local terms energy: -93.503118 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -302.337558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.337558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.405002 (E_RNA) where: Base-Base interactions energy: -204.954 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.248 local terms energy: -97.202866 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -295.301960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.301960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.443048 (E_RNA) where: Base-Base interactions energy: -205.816 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.757 local terms energy: -88.870081 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -25.538 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -289.069970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.247516 (E_RNA) where: Base-Base interactions energy: -196.883 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.279 local terms energy: -92.085057 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -287.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.174193 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.058 local terms energy: -91.214241 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.818 (S_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: 442 Temperature: 1.200000 Total energy: -283.181718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.181718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.637046 (E_RNA) where: Base-Base interactions energy: -190.614 where: short stacking energy: -87.120 Base-Backbone interact. energy: -0.004 local terms energy: -93.019348 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.455 (S_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: 442 Temperature: 1.250000 Total energy: -274.366064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.366064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.396931 (E_RNA) where: Base-Base interactions energy: -184.869 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.043 local terms energy: -89.484660 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.857 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: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -263.923498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.923498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.305977 (E_RNA) where: Base-Base interactions energy: -186.175 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.012 local terms energy: -78.118316 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.382 (S_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: 442 Temperature: 1.350000 Total energy: -250.698909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.698909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.368096 (E_RNA) where: Base-Base interactions energy: -179.430 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.209 local terms energy: -71.729118 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.669 (S_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: 443 Temperature: 0.900000 Total energy: -303.454212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.454212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.472481 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -92.567 Base-Backbone interact. energy: -1.184 local terms energy: -95.387410 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -25.890 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -293.825165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.825165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.055516 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -87.919 Base-Backbone interact. energy: -0.174 local terms energy: -91.781979 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -27.497 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -296.370306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.370306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.735415 (E_RNA) where: Base-Base interactions energy: -207.470 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.369 local terms energy: -88.896441 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -299.814768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.814768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.209656 (E_RNA) where: Base-Base interactions energy: -209.616 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.002 local terms energy: -90.592288 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.395 (S_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: 443 Temperature: 1.100000 Total energy: -284.495128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.495128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694566 (E_RNA) where: Base-Base interactions energy: -199.299 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.167 local terms energy: -85.229153 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -27.492 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -280.275133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.275133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.456657 (E_RNA) where: Base-Base interactions energy: -192.474 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.005 local terms energy: -87.977504 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -279.635580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.635580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.326118 (E_RNA) where: Base-Base interactions energy: -192.539 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.774 local terms energy: -87.013490 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.691 (S_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: 443 Temperature: 1.250000 Total energy: -273.258235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.353171 (E_RNA) where: Base-Base interactions energy: -196.005 where: short stacking energy: -84.269 Base-Backbone interact. energy: 0.223 local terms energy: -77.570808 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -9.030 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -262.426380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.426380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.743486 (E_RNA) where: Base-Base interactions energy: -183.267 where: short stacking energy: -76.978 Base-Backbone interact. energy: 0.399 local terms energy: -79.875844 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -258.147867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.147867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.923660 (E_RNA) where: Base-Base interactions energy: -179.289 where: short stacking energy: -75.340 Base-Backbone interact. energy: -0.095 local terms energy: -79.540098 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.776 (S_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: 444 Temperature: 0.900000 Total energy: -302.761670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.761670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.822655 (E_RNA) where: Base-Base interactions energy: -201.549 where: short stacking energy: -89.767 Base-Backbone interact. energy: -0.229 local terms energy: -101.044553 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -295.876124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.876124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.977726 (E_RNA) where: Base-Base interactions energy: -201.370 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.005 local terms energy: -94.602406 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -27.517 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -294.362568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.508087 (E_RNA) where: Base-Base interactions energy: -202.108 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.110 local terms energy: -92.290478 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -27.013 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: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -294.735419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.735419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.877127 (E_RNA) where: Base-Base interactions energy: -207.872 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.150 local terms energy: -86.855907 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -29.223 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -288.445980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.445980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548774 (E_RNA) where: Base-Base interactions energy: -197.244 where: short stacking energy: -81.745 Base-Backbone interact. energy: -0.983 local terms energy: -90.321398 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -27.082 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -284.127417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.127417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.223284 (E_RNA) where: Base-Base interactions energy: -191.001 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.001 local terms energy: -93.220594 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -278.539083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.539083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.586274 (E_RNA) where: Base-Base interactions energy: -190.517 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.249 local terms energy: -87.820496 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -27.001 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -268.951561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.951561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.474309 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.612 local terms energy: -81.853654 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -272.296142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.296142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.456805 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.006 local terms energy: -77.852958 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -26.082 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -265.083754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.083754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.089645 (E_RNA) where: Base-Base interactions energy: -189.155 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.024 local terms energy: -75.910998 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -21.457 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -300.810649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.810649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.341492 (E_RNA) where: Base-Base interactions energy: -203.937 where: short stacking energy: -91.355 Base-Backbone interact. energy: 1.219 local terms energy: -98.624327 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.531 (S_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: 445 Temperature: 0.950000 Total energy: -301.998659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.998659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.059105 (E_RNA) where: Base-Base interactions energy: -208.321 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.001 local terms energy: -93.737574 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -292.117584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.117584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.291434 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -88.714 Base-Backbone interact. energy: -0.394 local terms energy: -86.282205 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -293.231036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.231036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.425440 (E_RNA) where: Base-Base interactions energy: -197.493 where: short stacking energy: -89.805 Base-Backbone interact. energy: -0.001 local terms energy: -95.932198 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -286.825009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.825009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.278941 (E_RNA) where: Base-Base interactions energy: -198.801 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.641 local terms energy: -87.837075 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.454 (S_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: 445 Temperature: 1.150000 Total energy: -280.133184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.133184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.278958 (E_RNA) where: Base-Base interactions energy: -198.466 where: short stacking energy: -82.055 Base-Backbone interact. energy: -0.675 local terms energy: -81.137909 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -27.865 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -274.791815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.791815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940529 (E_RNA) where: Base-Base interactions energy: -203.811 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.037 local terms energy: -71.093159 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: 1.003 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -249.527584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.527584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.736945 (E_RNA) where: Base-Base interactions energy: -174.200 where: short stacking energy: -65.841 Base-Backbone interact. energy: 1.098 local terms energy: -76.635322 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.209 (S_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: 445 Temperature: 1.300000 Total energy: -278.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.015350 (E_RNA) where: Base-Base interactions energy: -191.649 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.465 local terms energy: -86.900916 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -257.321708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.321708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.788023 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.057 local terms energy: -76.265487 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.466 (S_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: 446 Temperature: 0.900000 Total energy: -299.199168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.199168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.212409 (E_RNA) where: Base-Base interactions energy: -206.817 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.181 local terms energy: -92.214621 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -25.454 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: 446 Temperature: 0.950000 Total energy: -300.431197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.431197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.486714 (E_RNA) where: Base-Base interactions energy: -204.326 where: short stacking energy: -87.693 Base-Backbone interact. energy: 0.655 local terms energy: -96.815670 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -27.413 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -299.862636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.862636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.103444 (E_RNA) where: Base-Base interactions energy: -209.161 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.107 local terms energy: -90.836101 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -288.873780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.873780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.030203 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.324 local terms energy: -91.300112 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -26.754 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -287.367837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.447039 (E_RNA) where: Base-Base interactions energy: -198.187 where: short stacking energy: -83.495 Base-Backbone interact. energy: -0.075 local terms energy: -89.185389 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -282.567906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.567906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.891758 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.014 local terms energy: -88.708402 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -274.770979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.970732 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.705 local terms energy: -83.297525 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.200 (S_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: 446 Temperature: 1.250000 Total energy: -269.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.731407 (E_RNA) where: Base-Base interactions energy: -190.598 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.002 local terms energy: -79.131460 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.300000 Total energy: -266.760886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.760886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.969454 (E_RNA) where: Base-Base interactions energy: -182.413 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.281 local terms energy: -84.276164 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.209 (S_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: 446 Temperature: 1.350000 Total energy: -268.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.430520 (E_RNA) where: Base-Base interactions energy: -188.964 where: short stacking energy: -77.920 Base-Backbone interact. energy: 0.563 local terms energy: -80.029856 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -27.904 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: 447 Temperature: 0.900000 Total energy: -302.921685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.921685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.980487 (E_RNA) where: Base-Base interactions energy: -206.405 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.075 local terms energy: -96.500588 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -296.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.202984 (E_RNA) where: Base-Base interactions energy: -206.203 where: short stacking energy: -88.113 Base-Backbone interact. energy: -0.254 local terms energy: -90.745245 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -294.489489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.489489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.753734 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -85.079 Base-Backbone interact. energy: -0.249 local terms energy: -96.721533 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -292.109561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.109561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.234921 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.213 local terms energy: -85.584101 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -289.701068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.701068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.982932 (E_RNA) where: Base-Base interactions energy: -197.861 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.086 local terms energy: -92.035546 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -282.853334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.853334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.113115 (E_RNA) where: Base-Base interactions energy: -196.278 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.012 local terms energy: -86.823099 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -277.141500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.141500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.177812 (E_RNA) where: Base-Base interactions energy: -186.610 where: short stacking energy: -76.565 Base-Backbone interact. energy: -0.010 local terms energy: -90.557545 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -269.962771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.962771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.859199 (E_RNA) where: Base-Base interactions energy: -189.521 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.150 local terms energy: -81.188426 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.896 (S_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: 447 Temperature: 1.300000 Total energy: -270.750622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.106343 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -81.576 Base-Backbone interact. energy: 3.027 local terms energy: -84.512663 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -268.137806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.137806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.951082 (E_RNA) where: Base-Base interactions energy: -186.449 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.003 local terms energy: -82.499101 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.813 (S_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: 448 Temperature: 0.900000 Total energy: -303.732792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.844930 (E_RNA) where: Base-Base interactions energy: -210.987 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.001 local terms energy: -92.857247 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -28.681 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: 448 Temperature: 0.950000 Total energy: -295.974906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.119944 (E_RNA) where: Base-Base interactions energy: -198.950 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.118 local terms energy: -97.052228 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -298.207380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.207380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.327500 (E_RNA) where: Base-Base interactions energy: -204.325 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.002 local terms energy: -94.000443 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -26.873 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -292.598221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.598221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.786775 (E_RNA) where: Base-Base interactions energy: -201.346 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.000 local terms energy: -91.440077 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -29.125 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: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -286.325717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.325717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.408333 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -81.321 Base-Backbone interact. energy: -0.258 local terms energy: -89.220882 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -24.027 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -288.442165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.442165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.620415 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.002 local terms energy: -90.398133 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -265.036641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.036641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.056399 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -76.772 Base-Backbone interact. energy: 0.140 local terms energy: -76.741465 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -18.554 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -280.318922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.696923 (E_RNA) where: Base-Base interactions energy: -195.682 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.010 local terms energy: -85.004091 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.378 (S_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: 448 Temperature: 1.300000 Total energy: -267.701140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.701140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.862492 (E_RNA) where: Base-Base interactions energy: -187.268 where: short stacking energy: -82.332 Base-Backbone interact. energy: 0.169 local terms energy: -80.764020 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -22.980 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -260.860899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.860899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.927988 (E_RNA) where: Base-Base interactions energy: -186.785 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.008 local terms energy: -74.134798 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -23.594 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -300.297727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.297727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.358450 (E_RNA) where: Base-Base interactions energy: -210.620 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.002 local terms energy: -89.736775 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -299.432679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.432679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.498888 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.289 local terms energy: -91.086078 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -301.287441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.287441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.320693 (E_RNA) where: Base-Base interactions energy: -210.607 where: short stacking energy: -89.079 Base-Backbone interact. energy: -1.125 local terms energy: -89.588439 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -289.306403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.306403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.306403 (E_RNA) where: Base-Base interactions energy: -202.283 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.005 local terms energy: -87.018960 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -295.341108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.341108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.401694 (E_RNA) where: Base-Base interactions energy: -204.136 where: short stacking energy: -86.472 Base-Backbone interact. energy: 0.277 local terms energy: -91.542673 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -27.399 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: 449 Temperature: 1.150000 Total energy: -276.589926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.589926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.720303 (E_RNA) where: Base-Base interactions energy: -185.208 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.220 local terms energy: -91.292310 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -24.722 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -278.508052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.732091 (E_RNA) where: Base-Base interactions energy: -195.923 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.244 local terms energy: -82.565026 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -27.506 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -280.287705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.287705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.394247 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -82.937 Base-Backbone interact. energy: 0.706 local terms energy: -88.416842 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -24.566 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -263.005751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.005751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.219945 (E_RNA) where: Base-Base interactions energy: -184.541 where: short stacking energy: -79.331 Base-Backbone interact. energy: -0.004 local terms energy: -78.674726 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -268.004423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.004423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.434531 (E_RNA) where: Base-Base interactions energy: -186.665 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.009 local terms energy: -81.759728 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.430 (S_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: 450 Temperature: 0.900000 Total energy: -301.132577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.132577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149437 (E_RNA) where: Base-Base interactions energy: -208.330 where: short stacking energy: -89.687 Base-Backbone interact. energy: 1.454 local terms energy: -94.273180 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -298.014848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.014848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.018670 (E_RNA) where: Base-Base interactions energy: -202.870 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.607 local terms energy: -94.540961 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -25.062 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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -298.982765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982765 (E_RNA) where: Base-Base interactions energy: -206.546 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.057 local terms energy: -92.380458 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -293.033774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.033774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.299380 (E_RNA) where: Base-Base interactions energy: -199.411 where: short stacking energy: -89.140 Base-Backbone interact. energy: 1.481 local terms energy: -95.370229 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -285.206000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.206000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.433746 (E_RNA) where: Base-Base interactions energy: -196.700 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.133 local terms energy: -88.600151 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -281.253844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.253844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.949307 (E_RNA) where: Base-Base interactions energy: -187.856 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.088 local terms energy: -94.005680 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.695 (S_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: 450 Temperature: 1.200000 Total energy: -276.463911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.463911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.597647 (E_RNA) where: Base-Base interactions energy: -187.965 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.042 local terms energy: -88.589988 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -272.543803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.543803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.782831 (E_RNA) where: Base-Base interactions energy: -180.446 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.061 local terms energy: -92.276039 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -276.018365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.018365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.199128 (E_RNA) where: Base-Base interactions energy: -193.689 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.215 local terms energy: -82.295154 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -26.458 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -263.383599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.383599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.572328 (E_RNA) where: Base-Base interactions energy: -177.906 where: short stacking energy: -75.510 Base-Backbone interact. energy: -0.001 local terms energy: -85.665698 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -300.710052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.710052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.837228 (E_RNA) where: Base-Base interactions energy: -202.371 where: short stacking energy: -87.311 Base-Backbone interact. energy: 0.839 local terms energy: -99.304649 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -25.866 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -300.036220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.036220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.207355 (E_RNA) where: Base-Base interactions energy: -208.937 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.148 local terms energy: -91.122580 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -296.345679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.345679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.526501 (E_RNA) where: Base-Base interactions energy: -203.812 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.001 local terms energy: -92.713149 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -29.106 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: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -291.607009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.607009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.697988 (E_RNA) where: Base-Base interactions energy: -200.995 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.021 local terms energy: -90.682172 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -25.814 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -283.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.794544 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.097 local terms energy: -84.975381 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -26.597 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -283.978953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.978953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038580 (E_RNA) where: Base-Base interactions energy: -195.278 where: short stacking energy: -80.325 Base-Backbone interact. energy: 1.655 local terms energy: -90.416008 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -287.060741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.060741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.093109 (E_RNA) where: Base-Base interactions energy: -199.971 where: short stacking energy: -86.508 Base-Backbone interact. energy: -0.107 local terms energy: -87.015830 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -271.324231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.324231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.340659 (E_RNA) where: Base-Base interactions energy: -183.358 where: short stacking energy: -73.691 Base-Backbone interact. energy: 2.236 local terms energy: -90.217771 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -266.742903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.742903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.925694 (E_RNA) where: Base-Base interactions energy: -182.958 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.020 local terms energy: -83.946965 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -21.801 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: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -257.084017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.084017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.897490 (E_RNA) where: Base-Base interactions energy: -176.887 where: short stacking energy: -74.343 Base-Backbone interact. energy: -0.134 local terms energy: -80.875971 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.813 (S_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: 452 Temperature: 0.900000 Total energy: -304.053704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.053704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.133048 (E_RNA) where: Base-Base interactions energy: -209.466 where: short stacking energy: -91.654 Base-Backbone interact. energy: -0.089 local terms energy: -94.578804 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.871 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -297.233858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.371247 (E_RNA) where: Base-Base interactions energy: -201.178 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.050 local terms energy: -96.143912 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -28.090 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -291.550660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.550660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.645152 (E_RNA) where: Base-Base interactions energy: -203.869 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.003 local terms energy: -87.773262 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -26.645 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -293.870475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.870475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.872494 (E_RNA) where: Base-Base interactions energy: -200.814 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.081 local terms energy: -92.977532 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -25.093 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -284.377150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.377150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.572275 (E_RNA) where: Base-Base interactions energy: -198.180 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.091 local terms energy: -86.301321 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -26.670 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: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -293.762813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.762813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.951968 (E_RNA) where: Base-Base interactions energy: -201.358 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.000 local terms energy: -92.593816 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -24.013 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -284.346021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.346021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.530524 (E_RNA) where: Base-Base interactions energy: -194.377 where: short stacking energy: -80.523 Base-Backbone interact. energy: 0.750 local terms energy: -90.903369 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -23.391 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -273.996919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.330803 (E_RNA) where: Base-Base interactions energy: -196.838 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.001 local terms energy: -77.492550 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -23.309 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -265.429051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.429051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.767267 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -75.274 Base-Backbone interact. energy: -0.413 local terms energy: -88.950591 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.338 (S_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: 452 Temperature: 1.350000 Total energy: -261.800300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.800300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.973545 (E_RNA) where: Base-Base interactions energy: -181.330 where: short stacking energy: -75.353 Base-Backbone interact. energy: -0.075 local terms energy: -80.568133 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -301.011429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.011429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.427370 (E_RNA) where: Base-Base interactions energy: -208.054 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.006 local terms energy: -93.367299 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.416 (S_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: 453 Temperature: 0.950000 Total energy: -298.987779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.987779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.239535 (E_RNA) where: Base-Base interactions energy: -205.605 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.003 local terms energy: -93.631341 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -24.902 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: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -292.849153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.849153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.965389 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.109 local terms energy: -97.794806 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -293.486566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.486566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.662696 (E_RNA) where: Base-Base interactions energy: -205.008 where: short stacking energy: -87.157 Base-Backbone interact. energy: -0.084 local terms energy: -88.570868 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -285.365290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.365290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.493511 (E_RNA) where: Base-Base interactions energy: -195.436 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.261 local terms energy: -89.796259 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -26.713 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -283.058500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.058500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.369545 (E_RNA) where: Base-Base interactions energy: -200.105 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.001 local terms energy: -83.263498 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.311 (S_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: 453 Temperature: 1.200000 Total energy: -276.926456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.926456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.122781 (E_RNA) where: Base-Base interactions energy: -193.213 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.099 local terms energy: -83.811494 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -270.587122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.587122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.799370 (E_RNA) where: Base-Base interactions energy: -187.828 where: short stacking energy: -83.898 Base-Backbone interact. energy: -0.430 local terms energy: -82.540779 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -264.601818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.601818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.971122 (E_RNA) where: Base-Base interactions energy: -180.827 where: short stacking energy: -71.951 Base-Backbone interact. energy: -0.334 local terms energy: -83.809679 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.369 (S_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: 453 Temperature: 1.350000 Total energy: -263.037785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.037785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.097266 (E_RNA) where: Base-Base interactions energy: -188.693 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.217 local terms energy: -74.187663 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -6.012 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -302.301156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.301156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.568703 (E_RNA) where: Base-Base interactions energy: -208.665 where: short stacking energy: -92.442 Base-Backbone interact. energy: -0.706 local terms energy: -93.198040 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -302.885813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.024865 (E_RNA) where: Base-Base interactions energy: -206.561 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.009 local terms energy: -96.454413 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -28.228 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: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -296.668557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.668557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965034 (E_RNA) where: Base-Base interactions energy: -201.774 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.003 local terms energy: -95.188595 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -28.459 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -294.634168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.634168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781904 (E_RNA) where: Base-Base interactions energy: -201.558 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.000 local terms energy: -93.223491 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -29.339 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: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -286.907997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.907997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.109002 (E_RNA) where: Base-Base interactions energy: -197.879 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.000 local terms energy: -89.229930 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -28.740 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -285.938800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.938800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.010446 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.005 local terms energy: -87.076678 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -26.831 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -276.624471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.624471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.397857 (E_RNA) where: Base-Base interactions energy: -190.611 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.151 local terms energy: -86.636054 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.773 (S_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: 454 Temperature: 1.250000 Total energy: -273.270810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.270810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.516099 (E_RNA) where: Base-Base interactions energy: -186.333 where: short stacking energy: -83.390 Base-Backbone interact. energy: -0.480 local terms energy: -86.702971 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.245 (S_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: 454 Temperature: 1.300000 Total energy: -262.986720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.986720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.522049 (E_RNA) where: Base-Base interactions energy: -184.260 where: short stacking energy: -79.417 Base-Backbone interact. energy: 0.473 local terms energy: -79.735108 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.535 (S_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: 454 Temperature: 1.350000 Total energy: -273.076809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.076809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.357472 (E_RNA) where: Base-Base interactions energy: -194.148 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.000 local terms energy: -79.208700 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -24.710 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -302.736480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.823491 (E_RNA) where: Base-Base interactions energy: -211.985 where: short stacking energy: -90.793 Base-Backbone interact. energy: -0.002 local terms energy: -90.836532 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -294.838024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.838024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.838231 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -85.659 Base-Backbone interact. energy: -0.010 local terms energy: -93.779919 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 1.000000 Total energy: -293.100236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.100236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.376906 (E_RNA) where: Base-Base interactions energy: -203.403 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.022 local terms energy: -89.951929 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.277 (S_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: 455 Temperature: 1.050000 Total energy: -289.050842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.050842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.323638 (E_RNA) where: Base-Base interactions energy: -198.952 where: short stacking energy: -87.571 Base-Backbone interact. energy: -0.006 local terms energy: -90.365043 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -292.352178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.352178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.761664 (E_RNA) where: Base-Base interactions energy: -197.864 where: short stacking energy: -85.953 Base-Backbone interact. energy: -0.007 local terms energy: -94.890489 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -27.178 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -280.907575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.907575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.686449 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -88.053 Base-Backbone interact. energy: -0.004 local terms energy: -83.316766 where: bonds (distance) C4'-P energy: -10.103 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.779 (S_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: 455 Temperature: 1.200000 Total energy: -276.431757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.431757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.831635 (E_RNA) where: Base-Base interactions energy: -195.169 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.559 local terms energy: -81.102883 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.400 (S_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: 455 Temperature: 1.250000 Total energy: -280.157251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.157251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412881 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -86.883 Base-Backbone interact. energy: -0.002 local terms energy: -82.939084 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -278.768565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.768565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816896 (E_RNA) where: Base-Base interactions energy: -187.283 where: short stacking energy: -82.573 Base-Backbone interact. energy: -0.001 local terms energy: -91.533145 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -266.003428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.003428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.581062 (E_RNA) where: Base-Base interactions energy: -181.072 where: short stacking energy: -82.992 Base-Backbone interact. energy: -0.073 local terms energy: -85.436277 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.578 (S_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: 456 Temperature: 0.900000 Total energy: -304.378892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.378892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.513682 (E_RNA) where: Base-Base interactions energy: -206.911 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.127 local terms energy: -97.475082 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -27.461 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -300.887459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.887459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.252794 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.487 local terms energy: -88.261211 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -294.394431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.394431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.403431 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -86.526 Base-Backbone interact. energy: 2.295 local terms energy: -92.409530 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -23.044 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: 456 Temperature: 1.050000 Total energy: -288.097211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.097211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.244764 (E_RNA) where: Base-Base interactions energy: -204.600 where: short stacking energy: -82.687 Base-Backbone interact. energy: -0.284 local terms energy: -83.360597 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -27.725 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -290.679964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.679964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.780548 (E_RNA) where: Base-Base interactions energy: -202.271 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.383 local terms energy: -88.126574 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -287.074566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.074566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.452121 (E_RNA) where: Base-Base interactions energy: -193.443 where: short stacking energy: -78.164 Base-Backbone interact. energy: -0.001 local terms energy: -94.008418 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.378 (S_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: 456 Temperature: 1.200000 Total energy: -283.649515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.649515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.807360 (E_RNA) where: Base-Base interactions energy: -197.528 where: short stacking energy: -81.720 Base-Backbone interact. energy: -0.013 local terms energy: -86.265847 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -22.240 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -267.796292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.796292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.312876 (E_RNA) where: Base-Base interactions energy: -186.599 where: short stacking energy: -77.761 Base-Backbone interact. energy: -0.000 local terms energy: -81.713001 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.517 (S_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: 456 Temperature: 1.300000 Total energy: -272.357325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.357325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.627280 (E_RNA) where: Base-Base interactions energy: -185.373 where: short stacking energy: -75.221 Base-Backbone interact. energy: -0.181 local terms energy: -87.074175 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.270 (S_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: 456 Temperature: 1.350000 Total energy: -272.658374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.236884 (E_RNA) where: Base-Base interactions energy: -194.528 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.002 local terms energy: -78.706904 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.579 (S_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: 457 Temperature: 0.900000 Total energy: -305.839154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.839154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.882736 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.002 local terms energy: -97.942190 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -25.810 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -303.185495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.185495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.189614 (E_RNA) where: Base-Base interactions energy: -208.264 where: short stacking energy: -94.248 Base-Backbone interact. energy: 1.134 local terms energy: -96.059299 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -27.162 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -293.741805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.741805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.034613 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.016 local terms energy: -92.908433 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.293 (S_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: 457 Temperature: 1.050000 Total energy: -300.427275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.427275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.475289 (E_RNA) where: Base-Base interactions energy: -205.975 where: short stacking energy: -88.833 Base-Backbone interact. energy: -0.005 local terms energy: -94.495399 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -284.948370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.948370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.967888 (E_RNA) where: Base-Base interactions energy: -195.921 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.094 local terms energy: -88.952881 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -273.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.109240 (E_RNA) where: Base-Base interactions energy: -189.614 where: short stacking energy: -79.739 Base-Backbone interact. energy: -0.101 local terms energy: -84.394049 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.293 (S_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: 457 Temperature: 1.200000 Total energy: -278.075091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.075091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.253108 (E_RNA) where: Base-Base interactions energy: -191.263 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.026 local terms energy: -86.963856 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -274.162629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.162629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.556686 (E_RNA) where: Base-Base interactions energy: -195.024 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.049 local terms energy: -79.483593 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.394 (S_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: 457 Temperature: 1.300000 Total energy: -278.329548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.329548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.472008 (E_RNA) where: Base-Base interactions energy: -195.663 where: short stacking energy: -83.896 Base-Backbone interact. energy: 1.339 local terms energy: -84.147628 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -262.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.579150 (E_RNA) where: Base-Base interactions energy: -178.268 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.437 local terms energy: -83.874277 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.481 (S_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: 458 Temperature: 0.900000 Total energy: -298.125036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.125036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.148938 (E_RNA) where: Base-Base interactions energy: -204.765 where: short stacking energy: -87.639 Base-Backbone interact. energy: -0.687 local terms energy: -92.697448 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -300.969084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.969084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.172380 (E_RNA) where: Base-Base interactions energy: -199.832 where: short stacking energy: -86.663 Base-Backbone interact. energy: -0.002 local terms energy: -101.338957 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -289.003734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.006284 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.338 local terms energy: -87.559152 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -291.216354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.216354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.522125 (E_RNA) where: Base-Base interactions energy: -201.239 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.002 local terms energy: -90.280819 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -29.347 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -288.810907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.810907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.954999 (E_RNA) where: Base-Base interactions energy: -191.301 where: short stacking energy: -79.380 Base-Backbone interact. energy: -0.004 local terms energy: -97.650250 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -25.895 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: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -283.620296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.620296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.758882 (E_RNA) where: Base-Base interactions energy: -200.095 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.073 local terms energy: -83.590101 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -28.073 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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -279.359910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.359910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.448811 (E_RNA) where: Base-Base interactions energy: -193.178 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.032 local terms energy: -86.238546 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -270.904148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.904148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.028251 (E_RNA) where: Base-Base interactions energy: -189.540 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.027 local terms energy: -81.460877 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -25.208 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: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -272.450291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.450291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.935952 (E_RNA) where: Base-Base interactions energy: -193.678 where: short stacking energy: -81.712 Base-Backbone interact. energy: -0.008 local terms energy: -79.250034 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -8.130 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.486 (S_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: 458 Temperature: 1.350000 Total energy: -261.828832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.828832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.657933 (E_RNA) where: Base-Base interactions energy: -182.744 where: short stacking energy: -76.038 Base-Backbone interact. energy: 2.285 local terms energy: -82.199130 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.829 (S_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: 459 Temperature: 0.900000 Total energy: -307.840785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.840785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.954822 (E_RNA) where: Base-Base interactions energy: -214.795 where: short stacking energy: -94.183 Base-Backbone interact. energy: -0.038 local terms energy: -93.121849 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -27.372 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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -294.372556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.372556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.638435 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -88.159 Base-Backbone interact. energy: -0.002 local terms energy: -88.315395 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -295.141594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.141594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.301504 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -80.305 Base-Backbone interact. energy: -0.086 local terms energy: -99.139710 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -292.816416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.816416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.984486 (E_RNA) where: Base-Base interactions energy: -200.057 where: short stacking energy: -84.528 Base-Backbone interact. energy: -0.101 local terms energy: -92.826273 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -27.544 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -282.473555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.473555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.668500 (E_RNA) where: Base-Base interactions energy: -194.739 where: short stacking energy: -80.880 Base-Backbone interact. energy: 0.103 local terms energy: -88.032516 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -28.371 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -282.178628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.178628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.594774 (E_RNA) where: Base-Base interactions energy: -190.336 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.110 local terms energy: -92.148666 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.416 (S_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: 459 Temperature: 1.200000 Total energy: -279.594988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.594988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.596008 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.099 local terms energy: -88.187862 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -277.679770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.679770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.835067 (E_RNA) where: Base-Base interactions energy: -193.644 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.198 local terms energy: -83.993103 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -25.849 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -273.333762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.333762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.646210 (E_RNA) where: Base-Base interactions energy: -183.227 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.019 local terms energy: -90.400555 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -271.679073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.926083 (E_RNA) where: Base-Base interactions energy: -188.390 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.037 local terms energy: -83.499066 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -302.140050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.140050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.295259 (E_RNA) where: Base-Base interactions energy: -208.974 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.097 local terms energy: -93.223688 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -28.902 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: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -300.241148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.241148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.306668 (E_RNA) where: Base-Base interactions energy: -207.287 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.560 local terms energy: -92.460618 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -292.117508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.117508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.309499 (E_RNA) where: Base-Base interactions energy: -200.106 where: short stacking energy: -86.598 Base-Backbone interact. energy: -0.024 local terms energy: -92.179599 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -25.875 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -290.446477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.446477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.534536 (E_RNA) where: Base-Base interactions energy: -195.287 where: short stacking energy: -87.552 Base-Backbone interact. energy: -0.004 local terms energy: -95.242895 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -284.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.103950 (E_RNA) where: Base-Base interactions energy: -201.870 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.070 local terms energy: -83.164187 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -27.086 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -288.528470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.528470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.620688 (E_RNA) where: Base-Base interactions energy: -203.993 where: short stacking energy: -89.545 Base-Backbone interact. energy: -0.322 local terms energy: -84.305012 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -281.745226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.745226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.818429 (E_RNA) where: Base-Base interactions energy: -192.266 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.240 local terms energy: -89.312219 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -26.031 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -267.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.967800 (E_RNA) where: Base-Base interactions energy: -187.970 where: short stacking energy: -77.115 Base-Backbone interact. energy: 0.701 local terms energy: -80.698592 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -270.230069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.230069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.461003 (E_RNA) where: Base-Base interactions energy: -182.809 where: short stacking energy: -77.463 Base-Backbone interact. energy: -0.346 local terms energy: -87.306225 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -26.917 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -272.046733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.046733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.188280 (E_RNA) where: Base-Base interactions energy: -189.997 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.001 local terms energy: -82.190353 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -25.348 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -300.476286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.476286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.956560 (E_RNA) where: Base-Base interactions energy: -204.551 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.336 local terms energy: -96.069789 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.480 (S_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: 461 Temperature: 0.950000 Total energy: -298.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.199835 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.100 local terms energy: -88.520292 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -25.091 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: 461 Temperature: 1.000000 Total energy: -293.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.200805 (E_RNA) where: Base-Base interactions energy: -204.795 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.043 local terms energy: -88.363300 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -25.875 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -282.945989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.240449 (E_RNA) where: Base-Base interactions energy: -194.745 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.097 local terms energy: -88.398538 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -24.595 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -285.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.809730 (E_RNA) where: Base-Base interactions energy: -196.270 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.533 local terms energy: -89.006512 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -280.730499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.730499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.777698 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.016 local terms energy: -81.023362 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -283.255867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.255867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.453604 (E_RNA) where: Base-Base interactions energy: -202.303 where: short stacking energy: -88.965 Base-Backbone interact. energy: 1.818 local terms energy: -82.968391 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -276.094845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.094845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.402264 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.608 local terms energy: -84.030100 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -281.828067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.828067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.069983 (E_RNA) where: Base-Base interactions energy: -195.344 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.004 local terms energy: -86.722476 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -267.606678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.606678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.712395 (E_RNA) where: Base-Base interactions energy: -186.844 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.004 local terms energy: -80.863709 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -23.994 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: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -301.596923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.596923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.763027 (E_RNA) where: Base-Base interactions energy: -206.859 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.137 local terms energy: -94.767007 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -296.074097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.074097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.268986 (E_RNA) where: Base-Base interactions energy: -205.201 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.001 local terms energy: -91.067035 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -29.452 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -296.994623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.994623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.143320 (E_RNA) where: Base-Base interactions energy: -203.712 where: short stacking energy: -89.797 Base-Backbone interact. energy: -0.486 local terms energy: -92.946097 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -289.381946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.381946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.450691 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -83.577 Base-Backbone interact. energy: -0.003 local terms energy: -87.869821 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -286.543136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.543136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.600934 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.159 local terms energy: -87.843184 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -27.085 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: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -277.749682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.749682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.945732 (E_RNA) where: Base-Base interactions energy: -194.939 where: short stacking energy: -82.838 Base-Backbone interact. energy: -0.026 local terms energy: -82.981324 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -273.894236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.988693 (E_RNA) where: Base-Base interactions energy: -189.689 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.403 local terms energy: -83.896814 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -282.155727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.155727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.542066 (E_RNA) where: Base-Base interactions energy: -189.502 where: short stacking energy: -79.145 Base-Backbone interact. energy: 0.016 local terms energy: -93.056133 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.386 (S_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: 462 Temperature: 1.300000 Total energy: -273.684705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.684705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.717704 (E_RNA) where: Base-Base interactions energy: -192.087 where: short stacking energy: -83.491 Base-Backbone interact. energy: 1.264 local terms energy: -82.894296 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -253.431528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.431528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.615361 (E_RNA) where: Base-Base interactions energy: -185.567 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.297 local terms energy: -67.752011 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -305.492506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.492506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.883581 (E_RNA) where: Base-Base interactions energy: -206.203 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.004 local terms energy: -99.676686 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.391 (S_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: 463 Temperature: 0.950000 Total energy: -305.310469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.310469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.385671 (E_RNA) where: Base-Base interactions energy: -212.436 where: short stacking energy: -94.005 Base-Backbone interact. energy: 0.470 local terms energy: -93.419894 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -22.608 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -297.212131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.212131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.662614 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.002 local terms energy: -96.408272 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.450 (S_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: 463 Temperature: 1.050000 Total energy: -292.141312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.141312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.201311 (E_RNA) where: Base-Base interactions energy: -208.217 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.029 local terms energy: -83.955377 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -27.382 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -285.963610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.963610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971672 (E_RNA) where: Base-Base interactions energy: -196.219 where: short stacking energy: -81.236 Base-Backbone interact. energy: -0.081 local terms energy: -89.671790 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -23.570 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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -287.795804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.795804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.994584 (E_RNA) where: Base-Base interactions energy: -194.966 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.000 local terms energy: -93.028655 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -27.048 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -281.601389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.601389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.680064 (E_RNA) where: Base-Base interactions energy: -192.553 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.042 local terms energy: -89.085916 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -26.444 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: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -262.514263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.514263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.843800 (E_RNA) where: Base-Base interactions energy: -190.735 where: short stacking energy: -79.838 Base-Backbone interact. energy: 0.826 local terms energy: -72.934359 where: bonds (distance) C4'-P energy: -7.723 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -272.259185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.259185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.642831 (E_RNA) where: Base-Base interactions energy: -185.131 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.042 local terms energy: -87.469620 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -268.568023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.568023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.568023 (E_RNA) where: Base-Base interactions energy: -187.704 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.012 local terms energy: -80.851554 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -305.327337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.327337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.638263 (E_RNA) where: Base-Base interactions energy: -207.992 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.070 local terms energy: -97.576004 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.311 (S_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: 464 Temperature: 0.950000 Total energy: -300.386461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.386461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.388917 (E_RNA) where: Base-Base interactions energy: -212.148 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.005 local terms energy: -88.235653 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -293.879786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.879786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.072807 (E_RNA) where: Base-Base interactions energy: -202.340 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.002 local terms energy: -91.730269 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -290.899306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.899306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.316584 (E_RNA) where: Base-Base interactions energy: -204.587 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.782 local terms energy: -85.947454 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 0.417 (S_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: 464 Temperature: 1.100000 Total energy: -281.358327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.358327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.631469 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.000 local terms energy: -82.369553 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -11.190 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -285.675130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.675130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.992961 (E_RNA) where: Base-Base interactions energy: -194.820 where: short stacking energy: -81.822 Base-Backbone interact. energy: -0.025 local terms energy: -91.148620 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -282.166809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.166809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.250717 (E_RNA) where: Base-Base interactions energy: -203.422 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.071 local terms energy: -78.757297 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -22.736 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -276.297161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.297161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.466375 (E_RNA) where: Base-Base interactions energy: -191.920 where: short stacking energy: -80.684 Base-Backbone interact. energy: -0.001 local terms energy: -84.546116 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -272.450158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.450158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.672969 (E_RNA) where: Base-Base interactions energy: -187.918 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.047 local terms energy: -84.708817 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -265.356083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.356083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.380200 (E_RNA) where: Base-Base interactions energy: -188.788 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.692 local terms energy: -75.900183 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -23.899 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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -298.566081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.566081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.656208 (E_RNA) where: Base-Base interactions energy: -204.605 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.001 local terms energy: -94.049774 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -296.554577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.554577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.747183 (E_RNA) where: Base-Base interactions energy: -202.308 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.869 local terms energy: -93.569718 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -293.093118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.093118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.177646 (E_RNA) where: Base-Base interactions energy: -206.904 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.134 local terms energy: -86.139137 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -293.596348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.596348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.899187 (E_RNA) where: Base-Base interactions energy: -205.318 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.100 local terms energy: -88.481188 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.303 (S_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: 465 Temperature: 1.100000 Total energy: -288.975965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.975965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.203205 (E_RNA) where: Base-Base interactions energy: -204.100 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.316 local terms energy: -84.787045 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -286.060200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.060200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.374852 (E_RNA) where: Base-Base interactions energy: -194.236 where: short stacking energy: -87.951 Base-Backbone interact. energy: -0.102 local terms energy: -92.036400 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -275.705021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.705021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067589 (E_RNA) where: Base-Base interactions energy: -192.484 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.551 local terms energy: -83.032181 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.363 (S_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: 465 Temperature: 1.250000 Total energy: -271.351617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.351617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.845907 (E_RNA) where: Base-Base interactions energy: -185.351 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.056 local terms energy: -86.437989 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.494 (S_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: 465 Temperature: 1.300000 Total energy: -267.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.862492 (E_RNA) where: Base-Base interactions energy: -193.147 where: short stacking energy: -78.677 Base-Backbone interact. energy: -0.478 local terms energy: -74.237312 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -24.397 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -263.960590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.960590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.168021 (E_RNA) where: Base-Base interactions energy: -184.958 where: short stacking energy: -78.742 Base-Backbone interact. energy: -0.095 local terms energy: -79.114242 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -296.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.582532 (E_RNA) where: Base-Base interactions energy: -203.932 where: short stacking energy: -92.769 Base-Backbone interact. energy: -0.001 local terms energy: -92.649159 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -26.802 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -300.070786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.070786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.135594 (E_RNA) where: Base-Base interactions energy: -206.556 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.003 local terms energy: -93.576241 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -27.102 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: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -297.410652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.410652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.729857 (E_RNA) where: Base-Base interactions energy: -199.623 where: short stacking energy: -80.270 Base-Backbone interact. energy: -0.004 local terms energy: -98.103447 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.319 (S_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: 466 Temperature: 1.050000 Total energy: -289.310261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.310261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.774732 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -85.355 Base-Backbone interact. energy: -0.003 local terms energy: -87.331628 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.464 (S_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: 466 Temperature: 1.100000 Total energy: -286.105342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.105342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.265674 (E_RNA) where: Base-Base interactions energy: -200.541 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.086 local terms energy: -85.639095 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -287.445368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.445368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.514171 (E_RNA) where: Base-Base interactions energy: -200.072 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.218 local terms energy: -87.223981 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -24.881 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: 466 Temperature: 1.200000 Total energy: -277.958135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.958135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.127822 (E_RNA) where: Base-Base interactions energy: -195.841 where: short stacking energy: -84.480 Base-Backbone interact. energy: -0.412 local terms energy: -81.874705 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -270.038103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.038103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.225058 (E_RNA) where: Base-Base interactions energy: -188.817 where: short stacking energy: -81.298 Base-Backbone interact. energy: -0.002 local terms energy: -81.406550 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -277.597925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.597925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.201686 (E_RNA) where: Base-Base interactions energy: -188.900 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.007 local terms energy: -89.294334 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.604 (S_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: 466 Temperature: 1.350000 Total energy: -265.257018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.526384 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.083 local terms energy: -87.185483 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -27.119 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: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -306.668795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.668795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.864735 (E_RNA) where: Base-Base interactions energy: -211.107 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.079 local terms energy: -95.679368 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -307.823768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.823768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837347 (E_RNA) where: Base-Base interactions energy: -208.950 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.391 local terms energy: -98.497000 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -27.058 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: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -291.392180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539678 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -86.363 Base-Backbone interact. energy: 0.521 local terms energy: -93.499077 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -293.076453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.076453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.241021 (E_RNA) where: Base-Base interactions energy: -202.423 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.123 local terms energy: -90.694743 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -26.354 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -289.077467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.077467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.208694 (E_RNA) where: Base-Base interactions energy: -210.558 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.324 local terms energy: -78.326328 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -25.217 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: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -287.132400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.132400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.495134 (E_RNA) where: Base-Base interactions energy: -197.200 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.239 local terms energy: -90.056133 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.363 (S_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: 467 Temperature: 1.200000 Total energy: -279.816784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.816784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.922086 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.057 local terms energy: -80.321301 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -9.983 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -25.786 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -265.433873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.433873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.018608 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -68.936 Base-Backbone interact. energy: 0.481 local terms energy: -81.089351 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.585 (S_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: 467 Temperature: 1.300000 Total energy: -265.577227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.577227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.012317 (E_RNA) where: Base-Base interactions energy: -185.921 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.095 local terms energy: -79.996517 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.435 (S_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: 467 Temperature: 1.350000 Total energy: -263.299649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.299649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.526229 (E_RNA) where: Base-Base interactions energy: -186.980 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.001 local terms energy: -76.545440 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -299.648930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.648930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.788669 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.002 local terms energy: -88.934376 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -300.199814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.199814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.596118 (E_RNA) where: Base-Base interactions energy: -204.231 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.077 local terms energy: -96.288564 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.396 (S_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: 468 Temperature: 1.000000 Total energy: -292.162284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.162284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.185320 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.041 local terms energy: -89.618847 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -286.872568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.872568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.177070 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.043 local terms energy: -85.406186 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -283.427573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.427573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.489174 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.096 local terms energy: -88.220748 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -280.883865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.883865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.507298 (E_RNA) where: Base-Base interactions energy: -197.948 where: short stacking energy: -86.437 Base-Backbone interact. energy: 0.434 local terms energy: -83.993046 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.623 (S_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: 468 Temperature: 1.200000 Total energy: -281.375434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.375434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.407913 (E_RNA) where: Base-Base interactions energy: -198.284 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.004 local terms energy: -83.119478 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -270.282822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.282822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.490056 (E_RNA) where: Base-Base interactions energy: -194.332 where: short stacking energy: -83.272 Base-Backbone interact. energy: -0.098 local terms energy: -76.060754 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -276.870865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.870865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.223458 (E_RNA) where: Base-Base interactions energy: -185.894 where: short stacking energy: -77.788 Base-Backbone interact. energy: 0.138 local terms energy: -91.467504 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -243.519603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.519603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.558540 (E_RNA) where: Base-Base interactions energy: -176.303 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.488 local terms energy: -67.767733 where: bonds (distance) C4'-P energy: -0.923 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 1.039 (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: 469 Temperature: 0.900000 Total energy: -303.420925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.420925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.480854 (E_RNA) where: Base-Base interactions energy: -210.908 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.322 local terms energy: -92.251087 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -27.396 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: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -299.136254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.136254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.630185 (E_RNA) where: Base-Base interactions energy: -206.792 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.004 local terms energy: -92.834606 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.494 (S_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: 469 Temperature: 1.000000 Total energy: -296.411274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.411274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.500953 (E_RNA) where: Base-Base interactions energy: -200.727 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.100 local terms energy: -95.673476 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -28.621 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: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -292.127963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.127963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.245116 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -89.633 Base-Backbone interact. energy: -0.001 local terms energy: -86.680161 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -27.825 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -288.256507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.256507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.536522 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.002 local terms energy: -90.842291 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -279.218466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.218466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.263275 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.002 local terms energy: -82.246820 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -271.279551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.279551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.437314 (E_RNA) where: Base-Base interactions energy: -190.623 where: short stacking energy: -77.388 Base-Backbone interact. energy: -0.005 local terms energy: -80.809775 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -23.791 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -270.434693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.434693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.730321 (E_RNA) where: Base-Base interactions energy: -188.507 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.016 local terms energy: -82.206601 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -23.366 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -264.149477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.149477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.319972 (E_RNA) where: Base-Base interactions energy: -180.127 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.684 local terms energy: -83.509849 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -269.010747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.010747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594623 (E_RNA) where: Base-Base interactions energy: -184.925 where: short stacking energy: -80.288 Base-Backbone interact. energy: -0.024 local terms energy: -84.645409 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.584 (S_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: 470 Temperature: 0.900000 Total energy: -296.643507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.643507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.949577 (E_RNA) where: Base-Base interactions energy: -202.496 where: short stacking energy: -87.513 Base-Backbone interact. energy: 0.499 local terms energy: -94.952251 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -27.496 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: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -297.319729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.319729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.429617 (E_RNA) where: Base-Base interactions energy: -201.172 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.947 local terms energy: -95.310724 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -295.932971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.932971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.968024 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.072 local terms energy: -93.236655 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -289.464589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.464589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508563 (E_RNA) where: Base-Base interactions energy: -199.975 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.025 local terms energy: -89.508357 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -284.861559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.861559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.898439 (E_RNA) where: Base-Base interactions energy: -193.145 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.769 local terms energy: -90.984852 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -278.251814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.251814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.614046 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.617 local terms energy: -96.003879 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -282.642052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.642052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.882512 (E_RNA) where: Base-Base interactions energy: -193.074 where: short stacking energy: -79.789 Base-Backbone interact. energy: -0.006 local terms energy: -89.802078 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -269.825994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.825994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.972595 (E_RNA) where: Base-Base interactions energy: -187.207 where: short stacking energy: -82.289 Base-Backbone interact. energy: -0.575 local terms energy: -82.191142 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -271.177345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.177345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.385036 (E_RNA) where: Base-Base interactions energy: -187.492 where: short stacking energy: -83.485 Base-Backbone interact. energy: -0.083 local terms energy: -83.809478 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -254.044440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.044440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.744368 (E_RNA) where: Base-Base interactions energy: -179.469 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.061 local terms energy: -75.214773 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.700 (S_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: 471 Temperature: 0.900000 Total energy: -301.414172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.414172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.493170 (E_RNA) where: Base-Base interactions energy: -204.407 where: short stacking energy: -88.536 Base-Backbone interact. energy: -0.005 local terms energy: -97.081198 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -26.356 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -297.290219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.290219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449920 (E_RNA) where: Base-Base interactions energy: -203.379 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.004 local terms energy: -94.066471 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -295.935785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.935785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.053143 (E_RNA) where: Base-Base interactions energy: -212.778 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.100 local terms energy: -83.174757 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -27.411 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -288.291082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.291082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.796875 (E_RNA) where: Base-Base interactions energy: -203.350 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.360 local terms energy: -85.087028 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.506 (S_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: 471 Temperature: 1.100000 Total energy: -285.970562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.135872 (E_RNA) where: Base-Base interactions energy: -199.033 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.374 local terms energy: -86.729576 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -25.783 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -290.360367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.360367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.547902 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -87.507 Base-Backbone interact. energy: -0.001 local terms energy: -93.237738 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -28.207 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -280.582748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158742 (E_RNA) where: Base-Base interactions energy: -189.750 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.001 local terms energy: -91.407271 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.576 (S_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: 471 Temperature: 1.250000 Total energy: -274.381011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.381011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.493369 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.001 local terms energy: -89.035238 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -23.883 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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -271.609214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.609214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.035039 (E_RNA) where: Base-Base interactions energy: -193.684 where: short stacking energy: -79.516 Base-Backbone interact. energy: -0.781 local terms energy: -77.569803 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.426 (S_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: 471 Temperature: 1.350000 Total energy: -269.604669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.604669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.823414 (E_RNA) where: Base-Base interactions energy: -188.730 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.033 local terms energy: -81.060239 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.219 (S_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: 472 Temperature: 0.900000 Total energy: -300.953117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.953117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.030835 (E_RNA) where: Base-Base interactions energy: -207.365 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.019 local terms energy: -93.646622 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -25.702 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -298.382183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.382183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.392936 (E_RNA) where: Base-Base interactions energy: -207.750 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.219 local terms energy: -90.423866 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -296.701702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.701702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.778337 (E_RNA) where: Base-Base interactions energy: -203.304 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.019 local terms energy: -93.454736 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -288.218898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.379178 (E_RNA) where: Base-Base interactions energy: -194.400 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.021 local terms energy: -93.958400 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -280.755338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.842145 (E_RNA) where: Base-Base interactions energy: -200.440 where: short stacking energy: -78.855 Base-Backbone interact. energy: -0.420 local terms energy: -79.982153 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -280.698657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.698657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853565 (E_RNA) where: Base-Base interactions energy: -198.431 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.024 local terms energy: -82.398510 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -274.863908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.863908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.051956 (E_RNA) where: Base-Base interactions energy: -186.782 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.001 local terms energy: -88.268309 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -275.174997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.174997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.582964 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -77.596 Base-Backbone interact. energy: -0.609 local terms energy: -86.780534 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.408 (S_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: 472 Temperature: 1.300000 Total energy: -282.813183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.813183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.882670 (E_RNA) where: Base-Base interactions energy: -194.003 where: short stacking energy: -80.735 Base-Backbone interact. energy: -0.093 local terms energy: -88.786366 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -260.942052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.942052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.456096 (E_RNA) where: Base-Base interactions energy: -184.599 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.014 local terms energy: -76.843166 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.514 (S_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: 473 Temperature: 0.900000 Total energy: -303.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.815849 (E_RNA) where: Base-Base interactions energy: -203.733 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.104 local terms energy: -99.979159 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -26.332 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: 473 Temperature: 0.950000 Total energy: -294.493319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.493319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.665894 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.576 local terms energy: -92.155632 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -295.102399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.102399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.126783 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -88.054 Base-Backbone interact. energy: 0.988 local terms energy: -91.412870 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -25.484 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -294.922983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.922983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.220916 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.097 local terms energy: -99.777565 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.298 (S_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: 473 Temperature: 1.100000 Total energy: -284.772807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.772807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.978303 (E_RNA) where: Base-Base interactions energy: -199.857 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.044 local terms energy: -85.077579 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -284.117383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.117383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.353733 (E_RNA) where: Base-Base interactions energy: -199.611 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.107 local terms energy: -84.635475 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -277.928951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.225132 (E_RNA) where: Base-Base interactions energy: -191.687 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.270 local terms energy: -86.268098 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -24.989 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -280.763980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.763980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.790924 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -83.673 Base-Backbone interact. energy: -0.011 local terms energy: -77.805222 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -25.425 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -290.262157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.262157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.486588 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.464 local terms energy: -91.980108 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -28.735 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -249.799596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.799596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.234979 (E_RNA) where: Base-Base interactions energy: -176.045 where: short stacking energy: -69.498 Base-Backbone interact. energy: 0.694 local terms energy: -74.883594 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.435 (S_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: 474 Temperature: 0.900000 Total energy: -302.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.102288 (E_RNA) where: Base-Base interactions energy: -208.558 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.603 local terms energy: -93.941812 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -293.792816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.841006 (E_RNA) where: Base-Base interactions energy: -202.854 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.350 local terms energy: -90.637365 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -300.547116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.547116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.685652 (E_RNA) where: Base-Base interactions energy: -206.877 where: short stacking energy: -87.516 Base-Backbone interact. energy: -0.175 local terms energy: -93.632987 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -27.984 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -291.364742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.364742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.602353 (E_RNA) where: Base-Base interactions energy: -202.569 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.140 local terms energy: -88.893360 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -27.951 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -286.728897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.728897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.291305 (E_RNA) where: Base-Base interactions energy: -190.405 where: short stacking energy: -79.811 Base-Backbone interact. energy: -1.094 local terms energy: -95.792271 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.562 (S_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: 474 Temperature: 1.150000 Total energy: -289.451689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.451689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.636552 (E_RNA) where: Base-Base interactions energy: -203.542 where: short stacking energy: -86.069 Base-Backbone interact. energy: -0.294 local terms energy: -85.800913 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -280.692116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.692116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.775261 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -85.120 Base-Backbone interact. energy: -0.001 local terms energy: -86.583142 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -262.568048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.568048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.639099 (E_RNA) where: Base-Base interactions energy: -188.281 where: short stacking energy: -81.439 Base-Backbone interact. energy: 1.917 local terms energy: -76.275675 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -267.310336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.310336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.677051 (E_RNA) where: Base-Base interactions energy: -184.054 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.392 local terms energy: -83.230483 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -26.375 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -265.295932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.295932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.363920 (E_RNA) where: Base-Base interactions energy: -193.901 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.030 local terms energy: -71.433031 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -22.198 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -301.829302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.829302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.051238 (E_RNA) where: Base-Base interactions energy: -209.898 where: short stacking energy: -90.239 Base-Backbone interact. energy: 1.107 local terms energy: -93.260454 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -27.375 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: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -297.839101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.839101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.904365 (E_RNA) where: Base-Base interactions energy: -206.562 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.068 local terms energy: -91.273951 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -27.630 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: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -294.425525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.425525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.594694 (E_RNA) where: Base-Base interactions energy: -202.593 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.000 local terms energy: -92.001106 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -289.750938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.750938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.938298 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.059 local terms energy: -92.407910 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -286.912563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.912563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.301900 (E_RNA) where: Base-Base interactions energy: -197.234 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.148 local terms energy: -89.920421 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.389 (S_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: 475 Temperature: 1.150000 Total energy: -282.950553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.950553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.067361 (E_RNA) where: Base-Base interactions energy: -194.692 where: short stacking energy: -85.115 Base-Backbone interact. energy: -0.075 local terms energy: -88.300506 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -285.381712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.381712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.421553 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -81.283 Base-Backbone interact. energy: 0.489 local terms energy: -92.168064 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -273.729154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.729154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064038 (E_RNA) where: Base-Base interactions energy: -188.391 where: short stacking energy: -82.761 Base-Backbone interact. energy: 0.941 local terms energy: -86.614028 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.335 (S_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: 475 Temperature: 1.300000 Total energy: -268.973444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.973444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.244426 (E_RNA) where: Base-Base interactions energy: -185.759 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.002 local terms energy: -83.483829 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -263.817296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.817296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.940464 (E_RNA) where: Base-Base interactions energy: -177.552 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.003 local terms energy: -86.386028 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -23.570 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -299.753606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.753606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.816736 (E_RNA) where: Base-Base interactions energy: -201.541 where: short stacking energy: -86.707 Base-Backbone interact. energy: 0.964 local terms energy: -99.239140 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -298.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.274422 (E_RNA) where: Base-Base interactions energy: -205.689 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.052 local terms energy: -92.533535 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -28.545 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -297.099619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.099619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.260786 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -89.112 Base-Backbone interact. energy: -0.098 local terms energy: -99.109271 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -26.784 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -288.953148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.953148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.029921 (E_RNA) where: Base-Base interactions energy: -203.860 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.002 local terms energy: -85.167756 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -284.666084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.666084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.756045 (E_RNA) where: Base-Base interactions energy: -194.070 where: short stacking energy: -80.557 Base-Backbone interact. energy: -0.001 local terms energy: -90.684778 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -25.042 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -279.353786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.353786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.392892 (E_RNA) where: Base-Base interactions energy: -191.091 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.002 local terms energy: -88.299407 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -276.623606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.623606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.811195 (E_RNA) where: Base-Base interactions energy: -188.657 where: short stacking energy: -84.723 Base-Backbone interact. energy: 0.004 local terms energy: -88.159174 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -268.742352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.742352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.805170 (E_RNA) where: Base-Base interactions energy: -185.745 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.006 local terms energy: -83.054287 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -269.371380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.371380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.721654 (E_RNA) where: Base-Base interactions energy: -178.343 where: short stacking energy: -76.989 Base-Backbone interact. energy: 0.226 local terms energy: -91.605127 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.350 (S_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: 476 Temperature: 1.350000 Total energy: -263.939967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.939967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.004978 (E_RNA) where: Base-Base interactions energy: -185.712 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.791 local terms energy: -77.502547 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -303.591582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.591582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.827535 (E_RNA) where: Base-Base interactions energy: -207.149 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.001 local terms energy: -96.678367 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -299.844691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.844691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.854336 (E_RNA) where: Base-Base interactions energy: -207.727 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.211 local terms energy: -91.916801 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -29.270 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -292.549342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.549342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.637339 (E_RNA) where: Base-Base interactions energy: -197.258 where: short stacking energy: -89.200 Base-Backbone interact. energy: -0.365 local terms energy: -95.014173 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -26.486 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -287.315746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.315746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.383123 (E_RNA) where: Base-Base interactions energy: -195.621 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.023 local terms energy: -91.739937 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -27.300 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -291.651263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.651263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.031116 (E_RNA) where: Base-Base interactions energy: -201.583 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.101 local terms energy: -90.346683 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -277.734248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.734248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.164499 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.008 local terms energy: -81.302321 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.430 (S_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: 477 Temperature: 1.200000 Total energy: -273.624007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.624007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.767928 (E_RNA) where: Base-Base interactions energy: -184.062 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.036 local terms energy: -89.670258 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -24.528 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: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -277.220135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.220135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.791311 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.235 local terms energy: -80.127022 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.571 (S_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: 477 Temperature: 1.300000 Total energy: -264.902945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.902945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.297298 (E_RNA) where: Base-Base interactions energy: -182.873 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.040 local terms energy: -82.384476 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.394 (S_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: 477 Temperature: 1.350000 Total energy: -254.085781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.085781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.733483 (E_RNA) where: Base-Base interactions energy: -182.287 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.015 local terms energy: -72.430889 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.648 (S_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: 478 Temperature: 0.900000 Total energy: -302.427026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.427026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.507703 (E_RNA) where: Base-Base interactions energy: -207.456 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.107 local terms energy: -94.945351 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -297.679884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.679884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.833793 (E_RNA) where: Base-Base interactions energy: -204.663 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.041 local terms energy: -93.129870 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -296.411250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.411250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.804700 (E_RNA) where: Base-Base interactions energy: -207.173 where: short stacking energy: -88.156 Base-Backbone interact. energy: -1.072 local terms energy: -88.559438 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.393 (S_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: 478 Temperature: 1.050000 Total energy: -298.101141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.101141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.377344 (E_RNA) where: Base-Base interactions energy: -203.092 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.021 local terms energy: -95.264141 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -22.865 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -286.134066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.134066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.344149 (E_RNA) where: Base-Base interactions energy: -200.706 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.002 local terms energy: -85.636495 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.210 (S_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: 478 Temperature: 1.150000 Total energy: -283.665091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.939826 (E_RNA) where: Base-Base interactions energy: -195.419 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.091 local terms energy: -88.429365 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.275 (S_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: 478 Temperature: 1.200000 Total energy: -281.640267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.640267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.172643 (E_RNA) where: Base-Base interactions energy: -197.448 where: short stacking energy: -90.513 Base-Backbone interact. energy: 0.179 local terms energy: -84.904171 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.532 (S_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: 478 Temperature: 1.250000 Total energy: -276.482609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.482609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.932136 (E_RNA) where: Base-Base interactions energy: -196.304 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.019 local terms energy: -80.608647 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.450 (S_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: 478 Temperature: 1.300000 Total energy: -270.583422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.583422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.860760 (E_RNA) where: Base-Base interactions energy: -195.263 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.136 local terms energy: -75.461648 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.277 (S_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: 478 Temperature: 1.350000 Total energy: -245.653540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.653540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.127940 (E_RNA) where: Base-Base interactions energy: -168.096 where: short stacking energy: -75.284 Base-Backbone interact. energy: 0.425 local terms energy: -78.457230 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.474 (S_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: 479 Temperature: 0.900000 Total energy: -297.152818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.152818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.251985 (E_RNA) where: Base-Base interactions energy: -201.334 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.005 local terms energy: -95.913043 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -291.370271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.370271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.984165 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.655 local terms energy: -92.013802 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.614 (S_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: 479 Temperature: 1.000000 Total energy: -289.631256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.631256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.673573 (E_RNA) where: Base-Base interactions energy: -202.672 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.588 local terms energy: -86.413598 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -25.659 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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -292.683364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.683364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.846198 (E_RNA) where: Base-Base interactions energy: -209.269 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.079 local terms energy: -83.497995 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -283.874557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.874557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.893861 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.042 local terms energy: -94.165690 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -282.435657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.435657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.684736 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.062 local terms energy: -89.431386 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -278.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.766254 (E_RNA) where: Base-Base interactions energy: -188.277 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.098 local terms energy: -90.391219 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -271.578215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.578215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.855149 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -79.449 Base-Backbone interact. energy: -0.001 local terms energy: -85.679970 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.277 (S_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: 479 Temperature: 1.300000 Total energy: -272.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.460785 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -76.063 Base-Backbone interact. energy: 0.644 local terms energy: -86.265341 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -23.212 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -217.030071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.030071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.267094 (E_RNA) where: Base-Base interactions energy: -141.748 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.084 local terms energy: -78.434466 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -7.743 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 3.237 (S_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: 480 Temperature: 0.900000 Total energy: -301.869025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.869025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.980046 (E_RNA) where: Base-Base interactions energy: -206.595 where: short stacking energy: -90.219 Base-Backbone interact. energy: -0.090 local terms energy: -95.294716 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -27.066 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -292.484052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.484052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.549339 (E_RNA) where: Base-Base interactions energy: -205.663 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.018 local terms energy: -86.868352 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -25.478 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: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -292.788837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.788837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995081 (E_RNA) where: Base-Base interactions energy: -209.682 where: short stacking energy: -91.765 Base-Backbone interact. energy: -0.005 local terms energy: -83.308431 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -28.932 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -300.934375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.934375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.010904 (E_RNA) where: Base-Base interactions energy: -206.566 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.363 local terms energy: -94.082497 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -288.574764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.574764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.776676 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.003 local terms energy: -88.167007 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -278.235024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.235024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.371582 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.293 local terms energy: -81.242847 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -25.204 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -277.244134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.244134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.486498 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.274 local terms energy: -86.834232 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -271.064861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.064861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.522674 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -84.845 Base-Backbone interact. energy: -0.776 local terms energy: -81.981669 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.458 (S_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: 480 Temperature: 1.300000 Total energy: -271.989889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.189228 (E_RNA) where: Base-Base interactions energy: -190.704 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.259 local terms energy: -81.225968 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -218.653517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.653517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.634723 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.250 local terms energy: -65.226237 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.981 (S_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: 481 Temperature: 0.900000 Total energy: -303.735580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.735580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.995118 (E_RNA) where: Base-Base interactions energy: -203.336 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.590 local terms energy: -100.068569 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -296.480167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.480167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.601561 (E_RNA) where: Base-Base interactions energy: -209.625 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.042 local terms energy: -86.934628 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -26.309 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -292.805892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.805892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982894 (E_RNA) where: Base-Base interactions energy: -200.547 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.157 local terms energy: -92.279013 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -292.470720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.470720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584466 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -89.691 Base-Backbone interact. energy: -0.108 local terms energy: -95.756716 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -286.208638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.208638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.471817 (E_RNA) where: Base-Base interactions energy: -203.736 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.013 local terms energy: -82.722686 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -25.560 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -279.103652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.103652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164266 (E_RNA) where: Base-Base interactions energy: -193.981 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.088 local terms energy: -85.095182 where: bonds (distance) C4'-P energy: -6.651 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -27.619 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -275.500471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.500471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.091704 (E_RNA) where: Base-Base interactions energy: -192.066 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.687 local terms energy: -83.339017 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.591 (S_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: 481 Temperature: 1.250000 Total energy: -279.530301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.530301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.796325 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.003 local terms energy: -91.843290 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -271.978894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.978894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.085190 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -78.390 Base-Backbone interact. energy: -0.086 local terms energy: -79.975926 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -2.604 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -233.114033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.114033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235414 (E_RNA) where: Base-Base interactions energy: -170.119 where: short stacking energy: -67.255 Base-Backbone interact. energy: -0.014 local terms energy: -68.102594 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -299.867333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.867333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.959895 (E_RNA) where: Base-Base interactions energy: -211.300 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.372 local terms energy: -88.288094 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -27.159 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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -292.437707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.437707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.497714 (E_RNA) where: Base-Base interactions energy: -199.403 where: short stacking energy: -87.111 Base-Backbone interact. energy: -0.003 local terms energy: -93.091807 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -293.057943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.057943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.284599 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.003 local terms energy: -91.258480 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -290.200207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.200207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.473795 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -88.600 Base-Backbone interact. energy: 0.280 local terms energy: -86.787027 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.274 (S_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: 482 Temperature: 1.100000 Total energy: -284.040645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.040645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.378976 (E_RNA) where: Base-Base interactions energy: -193.720 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.434 local terms energy: -90.224859 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.338 (S_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: 482 Temperature: 1.150000 Total energy: -283.604731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.604731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.610555 (E_RNA) where: Base-Base interactions energy: -196.476 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.251 local terms energy: -86.882811 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -279.303459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.303459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.574738 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.085 local terms energy: -81.961035 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -2.469 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -272.821175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.821175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104926 (E_RNA) where: Base-Base interactions energy: -188.088 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.338 local terms energy: -84.678911 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -269.319218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.319218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452933 (E_RNA) where: Base-Base interactions energy: -194.755 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.191 local terms energy: -74.507597 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -23.413 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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -263.136655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.136655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.332044 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.004 local terms energy: -80.643249 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -25.545 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -308.895403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.895403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.915605 (E_RNA) where: Base-Base interactions energy: -210.402 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.497 local terms energy: -98.016292 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -26.666 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: 483 Temperature: 0.950000 Total energy: -294.848251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.848251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.974991 (E_RNA) where: Base-Base interactions energy: -202.168 where: short stacking energy: -86.473 Base-Backbone interact. energy: -0.464 local terms energy: -92.343663 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -23.919 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -293.925079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.925079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.173831 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.631 local terms energy: -89.602552 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -291.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.553331 (E_RNA) where: Base-Base interactions energy: -196.417 where: short stacking energy: -87.081 Base-Backbone interact. energy: -0.099 local terms energy: -95.037921 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -284.183597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.183597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.310902 (E_RNA) where: Base-Base interactions energy: -195.694 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.002 local terms energy: -88.615021 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -290.218184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.218184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.594369 (E_RNA) where: Base-Base interactions energy: -192.177 where: short stacking energy: -84.099 Base-Backbone interact. energy: -0.003 local terms energy: -98.413632 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.376 (S_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: 483 Temperature: 1.200000 Total energy: -280.136973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.136973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.264692 (E_RNA) where: Base-Base interactions energy: -191.300 where: short stacking energy: -87.600 Base-Backbone interact. energy: -0.022 local terms energy: -88.942250 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -24.801 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -272.563443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.563443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.601820 (E_RNA) where: Base-Base interactions energy: -188.852 where: short stacking energy: -81.946 Base-Backbone interact. energy: -0.014 local terms energy: -83.736098 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -24.209 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -253.691969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.691969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.987693 (E_RNA) where: Base-Base interactions energy: -178.448 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.005 local terms energy: -75.534998 where: bonds (distance) C4'-P energy: -9.216 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -253.738961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.738961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.016734 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.047 local terms energy: -75.152518 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -301.408174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.408174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.547758 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -88.874 Base-Backbone interact. energy: -0.124 local terms energy: -94.268112 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -301.660372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.660372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.147276 (E_RNA) where: Base-Base interactions energy: -208.174 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.001 local terms energy: -93.971959 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.487 (S_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: 484 Temperature: 1.000000 Total energy: -298.294854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.383509 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.007 local terms energy: -95.444006 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -293.281995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.311148 (E_RNA) where: Base-Base interactions energy: -198.038 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.011 local terms energy: -95.261758 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -25.343 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -288.760348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.760348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.867547 (E_RNA) where: Base-Base interactions energy: -202.303 where: short stacking energy: -82.267 Base-Backbone interact. energy: -0.002 local terms energy: -86.562881 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -282.409007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.590846 (E_RNA) where: Base-Base interactions energy: -201.821 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.157 local terms energy: -80.612947 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -279.783770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.783770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.054912 (E_RNA) where: Base-Base interactions energy: -193.660 where: short stacking energy: -82.175 Base-Backbone interact. energy: -0.311 local terms energy: -86.083703 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -275.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.359160 (E_RNA) where: Base-Base interactions energy: -185.416 where: short stacking energy: -75.566 Base-Backbone interact. energy: -0.170 local terms energy: -89.773011 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -268.347494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.347494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.680782 (E_RNA) where: Base-Base interactions energy: -185.512 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.281 local terms energy: -82.888078 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -257.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.671911 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.012 local terms energy: -79.091671 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -10.720 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -298.529909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.529909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.678458 (E_RNA) where: Base-Base interactions energy: -210.721 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.439 local terms energy: -87.517901 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -296.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.289820 (E_RNA) where: Base-Base interactions energy: -211.949 where: short stacking energy: -94.059 Base-Backbone interact. energy: -0.002 local terms energy: -84.339377 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -28.263 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -289.707086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.707086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.918877 (E_RNA) where: Base-Base interactions energy: -199.103 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.245 local terms energy: -90.571196 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -286.652391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.652391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.876054 (E_RNA) where: Base-Base interactions energy: -195.680 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.005 local terms energy: -91.191372 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -26.920 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -286.824652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.824652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.033777 (E_RNA) where: Base-Base interactions energy: -202.225 where: short stacking energy: -85.425 Base-Backbone interact. energy: -0.608 local terms energy: -84.201526 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.209 (S_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: 485 Temperature: 1.150000 Total energy: -276.542680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.542680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.811388 (E_RNA) where: Base-Base interactions energy: -193.854 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.644 local terms energy: -82.313499 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -25.025 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -282.291135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.339905 (E_RNA) where: Base-Base interactions energy: -201.732 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.868 local terms energy: -79.740106 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -27.238 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -268.180097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.213008 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -76.029 Base-Backbone interact. energy: 0.760 local terms energy: -84.661653 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -271.377100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.377100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772662 (E_RNA) where: Base-Base interactions energy: -188.000 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.024 local terms energy: -83.748963 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.396 (S_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: 485 Temperature: 1.350000 Total energy: -269.813663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.813663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.987629 (E_RNA) where: Base-Base interactions energy: -180.445 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.008 local terms energy: -89.535221 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -22.676 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -300.071252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.071252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.170671 (E_RNA) where: Base-Base interactions energy: -208.696 where: short stacking energy: -90.896 Base-Backbone interact. energy: -0.096 local terms energy: -91.378632 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -300.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.005992 (E_RNA) where: Base-Base interactions energy: -209.920 where: short stacking energy: -90.523 Base-Backbone interact. energy: 0.867 local terms energy: -91.953112 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -25.622 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: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -296.915445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.915445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.932044 (E_RNA) where: Base-Base interactions energy: -208.989 where: short stacking energy: -84.105 Base-Backbone interact. energy: -0.012 local terms energy: -87.930975 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -294.647207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.647207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798127 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.002 local terms energy: -88.630217 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -27.936 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -279.387744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.387744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.705439 (E_RNA) where: Base-Base interactions energy: -199.260 where: short stacking energy: -91.060 Base-Backbone interact. energy: -0.151 local terms energy: -80.293707 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -289.847996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.847996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.916668 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.106 local terms energy: -89.694201 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -28.886 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -276.402465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.402465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.573757 (E_RNA) where: Base-Base interactions energy: -193.968 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.720 local terms energy: -81.885300 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -29.066 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -256.599523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.599523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.786810 (E_RNA) where: Base-Base interactions energy: -183.858 where: short stacking energy: -74.574 Base-Backbone interact. energy: -0.535 local terms energy: -72.394170 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -255.120755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.120755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.845155 (E_RNA) where: Base-Base interactions energy: -181.934 where: short stacking energy: -81.867 Base-Backbone interact. energy: -0.003 local terms energy: -73.907593 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.724 (S_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: 486 Temperature: 1.350000 Total energy: -218.366129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.366129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.996367 (E_RNA) where: Base-Base interactions energy: -156.224 where: short stacking energy: -73.994 Base-Backbone interact. energy: -0.003 local terms energy: -65.769261 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 3.630 (S_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: 487 Temperature: 0.900000 Total energy: -303.075043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.075043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.191038 (E_RNA) where: Base-Base interactions energy: -208.586 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.002 local terms energy: -94.603873 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -298.044478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.044478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.068362 (E_RNA) where: Base-Base interactions energy: -213.975 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.256 local terms energy: -83.838104 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: -27.798 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: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -290.691632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.691632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.871609 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.158 local terms energy: -90.920851 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -292.575693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.575693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.829208 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -87.252 Base-Backbone interact. energy: -0.003 local terms energy: -94.497465 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -292.996841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.996841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.361031 (E_RNA) where: Base-Base interactions energy: -202.231 where: short stacking energy: -85.900 Base-Backbone interact. energy: -0.043 local terms energy: -91.086635 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.364 (S_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: 487 Temperature: 1.150000 Total energy: -283.510265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.510265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.610806 (E_RNA) where: Base-Base interactions energy: -196.469 where: short stacking energy: -83.003 Base-Backbone interact. energy: -0.044 local terms energy: -87.097892 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -277.175363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.175363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.425962 (E_RNA) where: Base-Base interactions energy: -184.658 where: short stacking energy: -79.213 Base-Backbone interact. energy: -0.100 local terms energy: -92.667851 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -276.132725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.132725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.169520 (E_RNA) where: Base-Base interactions energy: -185.464 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.158 local terms energy: -90.548383 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -227.611688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.611688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.793916 (E_RNA) where: Base-Base interactions energy: -153.172 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.197 local terms energy: -76.425374 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 2.182 (S_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: 487 Temperature: 1.350000 Total energy: -188.925893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.925893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.502745 (E_RNA) where: Base-Base interactions energy: -121.630 where: short stacking energy: -53.155 Base-Backbone interact. energy: -1.005 local terms energy: -72.868259 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 6.577 (S_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: 488 Temperature: 0.900000 Total energy: -301.233880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.296808 (E_RNA) where: Base-Base interactions energy: -205.720 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.076 local terms energy: -95.501422 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -301.812905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.812905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.943086 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -91.058 Base-Backbone interact. energy: -0.004 local terms energy: -93.158213 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -28.917 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: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -296.123045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.123045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.502267 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.001 local terms energy: -94.247102 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -286.338284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.338284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.438156 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.002 local terms energy: -88.733598 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -283.155777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.155777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.624421 (E_RNA) where: Base-Base interactions energy: -192.634 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.017 local terms energy: -90.973567 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.469 (S_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: 488 Temperature: 1.150000 Total energy: -279.204409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.204409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.554362 (E_RNA) where: Base-Base interactions energy: -194.208 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.336 local terms energy: -85.010985 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.350 (S_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: 488 Temperature: 1.200000 Total energy: -278.635639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.635639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816431 (E_RNA) where: Base-Base interactions energy: -183.791 where: short stacking energy: -79.869 Base-Backbone interact. energy: -1.624 local terms energy: -93.401248 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -28.519 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -278.938340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.938340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.125270 (E_RNA) where: Base-Base interactions energy: -194.252 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.001 local terms energy: -84.872206 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -243.126958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.126958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.976159 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -65.110 Base-Backbone interact. energy: 1.356 local terms energy: -82.429832 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 1.849 (S_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: 488 Temperature: 1.350000 Total energy: -204.812919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.812919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.549999 (E_RNA) where: Base-Base interactions energy: -137.153 where: short stacking energy: -57.015 Base-Backbone interact. energy: 0.414 local terms energy: -69.810648 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -2.809 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 1.737 (S_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: 489 Temperature: 0.900000 Total energy: -304.465541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.465541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.566271 (E_RNA) where: Base-Base interactions energy: -211.996 where: short stacking energy: -90.740 Base-Backbone interact. energy: -0.379 local terms energy: -92.190628 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -301.640448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.640448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.738020 (E_RNA) where: Base-Base interactions energy: -204.373 where: short stacking energy: -87.627 Base-Backbone interact. energy: -0.102 local terms energy: -97.263177 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -289.124911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.124911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.383326 (E_RNA) where: Base-Base interactions energy: -207.177 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.002 local terms energy: -82.203898 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -286.944489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.944489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.167938 (E_RNA) where: Base-Base interactions energy: -196.047 where: short stacking energy: -85.324 Base-Backbone interact. energy: -0.000 local terms energy: -91.120729 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -289.467930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.467930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.692869 (E_RNA) where: Base-Base interactions energy: -197.064 where: short stacking energy: -92.539 Base-Backbone interact. energy: -0.058 local terms energy: -92.570926 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -285.549629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.549629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.872522 (E_RNA) where: Base-Base interactions energy: -196.360 where: short stacking energy: -84.473 Base-Backbone interact. energy: -0.075 local terms energy: -89.437394 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -25.240 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -277.638064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.638064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.703672 (E_RNA) where: Base-Base interactions energy: -185.608 where: short stacking energy: -76.509 Base-Backbone interact. energy: -0.089 local terms energy: -92.006835 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -275.059512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.059512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.109874 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.487 local terms energy: -83.185069 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -268.540956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.694076 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -74.132 Base-Backbone interact. energy: -0.646 local terms energy: -89.861143 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -223.998857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.998857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.178945 (E_RNA) where: Base-Base interactions energy: -149.153 where: short stacking energy: -64.208 Base-Backbone interact. energy: -0.132 local terms energy: -76.894091 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 2.180 (S_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: 490 Temperature: 0.900000 Total energy: -311.432609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.432609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.529016 (E_RNA) where: Base-Base interactions energy: -213.040 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.001 local terms energy: -98.488364 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -307.934192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.934192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.071389 (E_RNA) where: Base-Base interactions energy: -209.947 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.165 local terms energy: -97.960074 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -28.225 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -301.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.869646 (E_RNA) where: Base-Base interactions energy: -209.616 where: short stacking energy: -92.473 Base-Backbone interact. energy: -0.778 local terms energy: -91.475706 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -27.458 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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -286.761299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.761299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.041824 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.255 local terms energy: -88.964674 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -28.237 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -284.624017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.624017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.747170 (E_RNA) where: Base-Base interactions energy: -199.234 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.004 local terms energy: -85.508697 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -24.469 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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -288.370324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.370324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.403871 (E_RNA) where: Base-Base interactions energy: -203.235 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.009 local terms energy: -85.159572 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -280.899038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.899038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.061778 (E_RNA) where: Base-Base interactions energy: -193.445 where: short stacking energy: -85.318 Base-Backbone interact. energy: -0.061 local terms energy: -87.555627 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -273.564410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.564410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.887070 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.100 local terms energy: -76.389271 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -8.236 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -27.590 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: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -264.297848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.297848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.652898 (E_RNA) where: Base-Base interactions energy: -183.126 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.050 local terms energy: -81.477069 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -255.496817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.496817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.621598 (E_RNA) where: Base-Base interactions energy: -186.895 where: short stacking energy: -77.555 Base-Backbone interact. energy: -0.010 local terms energy: -68.716593 where: bonds (distance) C4'-P energy: -0.996 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -299.880697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.880697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.990366 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.757 local terms energy: -95.658749 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -305.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.155096 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -83.859 Base-Backbone interact. energy: -0.222 local terms energy: -104.552307 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -28.326 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -297.787945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.787945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.894264 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.417 local terms energy: -90.908416 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -27.493 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: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -292.454907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.454907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.606666 (E_RNA) where: Base-Base interactions energy: -199.804 where: short stacking energy: -84.511 Base-Backbone interact. energy: -0.001 local terms energy: -92.801231 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -286.881210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.881210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.324595 (E_RNA) where: Base-Base interactions energy: -195.005 where: short stacking energy: -80.402 Base-Backbone interact. energy: -0.355 local terms energy: -91.964457 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -283.338969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.338969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.590311 (E_RNA) where: Base-Base interactions energy: -197.209 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.050 local terms energy: -86.331324 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -280.575773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.575773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.753346 (E_RNA) where: Base-Base interactions energy: -192.407 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.012 local terms energy: -88.333778 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -262.285780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.285780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.345628 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.692 local terms energy: -72.738196 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -269.089168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.089168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.337259 (E_RNA) where: Base-Base interactions energy: -193.004 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.020 local terms energy: -76.313271 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -269.669536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.669536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.679060 (E_RNA) where: Base-Base interactions energy: -190.441 where: short stacking energy: -75.285 Base-Backbone interact. energy: -0.010 local terms energy: -79.228050 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -11.416 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -306.793999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.793999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.854067 (E_RNA) where: Base-Base interactions energy: -210.820 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.334 local terms energy: -95.699984 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -28.207 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -296.985677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.985677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.096154 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.102 local terms energy: -100.854893 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -293.946651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.946651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.963196 (E_RNA) where: Base-Base interactions energy: -199.495 where: short stacking energy: -71.645 Base-Backbone interact. energy: -0.001 local terms energy: -94.468016 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -285.165416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.165416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.682253 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.003 local terms energy: -94.303423 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.517 (S_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: 492 Temperature: 1.100000 Total energy: -283.264996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.264996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.329647 (E_RNA) where: Base-Base interactions energy: -198.794 where: short stacking energy: -85.213 Base-Backbone interact. energy: -0.002 local terms energy: -84.532841 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -290.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.896104 (E_RNA) where: Base-Base interactions energy: -204.162 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.099 local terms energy: -86.634818 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -279.086098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.086098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.392574 (E_RNA) where: Base-Base interactions energy: -193.418 where: short stacking energy: -82.948 Base-Backbone interact. energy: -0.020 local terms energy: -85.954275 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -22.841 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -273.503952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.503952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.620815 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.001 local terms energy: -86.799192 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -281.039001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.039001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.276719 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.060 local terms energy: -85.984792 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -27.489 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -261.550145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.550145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.052318 (E_RNA) where: Base-Base interactions energy: -183.968 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.097 local terms energy: -77.987398 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.502 (S_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: 493 Temperature: 0.900000 Total energy: -297.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.878182 (E_RNA) where: Base-Base interactions energy: -198.025 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.100 local terms energy: -99.753650 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -26.167 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: 493 Temperature: 0.950000 Total energy: -294.753469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.753469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.320291 (E_RNA) where: Base-Base interactions energy: -204.616 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.000 local terms energy: -90.703670 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.567 (S_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: 493 Temperature: 1.000000 Total energy: -292.693373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.693373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.142108 (E_RNA) where: Base-Base interactions energy: -200.700 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.240 local terms energy: -92.202332 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.449 (S_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: 493 Temperature: 1.050000 Total energy: -290.906629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.906629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.028245 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -89.925 Base-Backbone interact. energy: -0.612 local terms energy: -97.534834 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -26.555 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: 493 Temperature: 1.100000 Total energy: -287.341600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.341600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.018322 (E_RNA) where: Base-Base interactions energy: -196.380 where: short stacking energy: -84.031 Base-Backbone interact. energy: -0.244 local terms energy: -91.394510 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.677 (S_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: 493 Temperature: 1.150000 Total energy: -288.706251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.706251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.255338 (E_RNA) where: Base-Base interactions energy: -200.030 where: short stacking energy: -86.476 Base-Backbone interact. energy: -0.006 local terms energy: -89.219676 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -275.761485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.761485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.185064 (E_RNA) where: Base-Base interactions energy: -187.897 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.614 local terms energy: -87.674257 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.424 (S_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: 493 Temperature: 1.250000 Total energy: -269.283030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.283030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.784657 (E_RNA) where: Base-Base interactions energy: -187.242 where: short stacking energy: -80.424 Base-Backbone interact. energy: -0.048 local terms energy: -82.494861 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.502 (S_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: 493 Temperature: 1.300000 Total energy: -276.536141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.536141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.925071 (E_RNA) where: Base-Base interactions energy: -186.302 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.198 local terms energy: -90.424919 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.389 (S_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: 493 Temperature: 1.350000 Total energy: -270.373460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.373460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.815783 (E_RNA) where: Base-Base interactions energy: -186.816 where: short stacking energy: -85.205 Base-Backbone interact. energy: -0.099 local terms energy: -83.900914 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.442 (S_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: 494 Temperature: 0.900000 Total energy: -298.200683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.230289 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.003 local terms energy: -94.764124 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -29.267 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: 494 Temperature: 0.950000 Total energy: -298.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.264511 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -89.897 Base-Backbone interact. energy: -0.011 local terms energy: -88.057623 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -25.273 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: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -291.053588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.053588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.402873 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.093 local terms energy: -93.279226 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -29.568 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: 494 Temperature: 1.050000 Total energy: -292.920003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.069432 (E_RNA) where: Base-Base interactions energy: -203.946 where: short stacking energy: -88.314 Base-Backbone interact. energy: -0.695 local terms energy: -88.428717 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -289.406927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.406927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.406927 (E_RNA) where: Base-Base interactions energy: -207.458 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.773 local terms energy: -81.176429 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -282.115069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.115069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.371640 (E_RNA) where: Base-Base interactions energy: -193.988 where: short stacking energy: -87.854 Base-Backbone interact. energy: 0.098 local terms energy: -88.481675 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -278.563683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.563683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.567751 (E_RNA) where: Base-Base interactions energy: -192.915 where: short stacking energy: -81.482 Base-Backbone interact. energy: -0.013 local terms energy: -85.640199 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -25.362 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: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -273.033011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.033011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.133113 (E_RNA) where: Base-Base interactions energy: -189.139 where: short stacking energy: -78.180 Base-Backbone interact. energy: -0.112 local terms energy: -83.882778 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -269.780356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.780356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.923648 (E_RNA) where: Base-Base interactions energy: -189.624 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.555 local terms energy: -79.744616 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -270.668866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.668866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.891247 (E_RNA) where: Base-Base interactions energy: -186.261 where: short stacking energy: -76.337 Base-Backbone interact. energy: -0.005 local terms energy: -84.625263 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -23.488 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: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -298.671862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.671862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.758244 (E_RNA) where: Base-Base interactions energy: -204.216 where: short stacking energy: -88.498 Base-Backbone interact. energy: -0.242 local terms energy: -94.300760 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -26.470 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: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -300.481888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.481888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521758 (E_RNA) where: Base-Base interactions energy: -206.683 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.214 local terms energy: -93.623968 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -294.853815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.853815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.986528 (E_RNA) where: Base-Base interactions energy: -198.548 where: short stacking energy: -83.772 Base-Backbone interact. energy: -0.014 local terms energy: -96.424143 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.860 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -288.893612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.893612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.189663 (E_RNA) where: Base-Base interactions energy: -199.610 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.003 local terms energy: -89.576691 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -28.299 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -292.176132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.176132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.306519 (E_RNA) where: Base-Base interactions energy: -207.348 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.600 local terms energy: -84.358287 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -26.962 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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -283.244627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.244627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.301805 (E_RNA) where: Base-Base interactions energy: -193.697 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.000 local terms energy: -89.604929 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -280.857157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.857157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.895370 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.195 local terms energy: -88.357364 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -270.262004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.262004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.360617 (E_RNA) where: Base-Base interactions energy: -187.549 where: short stacking energy: -74.249 Base-Backbone interact. energy: 0.600 local terms energy: -83.411379 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -23.226 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: 495 Temperature: 1.300000 Total energy: -266.970807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.970807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.229479 (E_RNA) where: Base-Base interactions energy: -183.964 where: short stacking energy: -82.449 Base-Backbone interact. energy: -0.435 local terms energy: -82.830516 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -263.628136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.628136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.921387 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.076 local terms energy: -81.797920 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.293 (S_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: 496 Temperature: 0.900000 Total energy: -304.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.814300 (E_RNA) where: Base-Base interactions energy: -204.228 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.001 local terms energy: -100.585433 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -296.874864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.874864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.912922 (E_RNA) where: Base-Base interactions energy: -202.631 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.001 local terms energy: -94.281002 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -294.222858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.222858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.273807 (E_RNA) where: Base-Base interactions energy: -203.152 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.321 local terms energy: -90.801190 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -294.867678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.867678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.091203 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.002 local terms energy: -87.278247 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -27.455 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: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -288.626153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.626153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.895268 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -88.933 Base-Backbone interact. energy: 1.085 local terms energy: -91.062506 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -26.507 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -280.777564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.777564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932111 (E_RNA) where: Base-Base interactions energy: -190.888 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.043 local terms energy: -90.001851 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -278.495493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.495493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.702075 (E_RNA) where: Base-Base interactions energy: -197.403 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.217 local terms energy: -81.082061 where: bonds (distance) C4'-P energy: -8.834 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -273.363809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.363809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.775526 (E_RNA) where: Base-Base interactions energy: -181.180 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.000 local terms energy: -92.595135 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.412 (S_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: 496 Temperature: 1.300000 Total energy: -266.896959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.896959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.291398 (E_RNA) where: Base-Base interactions energy: -185.033 where: short stacking energy: -77.672 Base-Backbone interact. energy: -0.048 local terms energy: -82.210348 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.394 (S_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: 496 Temperature: 1.350000 Total energy: -252.214955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.214955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.482804 (E_RNA) where: Base-Base interactions energy: -173.897 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.339 local terms energy: -78.247446 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -304.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.716605 (E_RNA) where: Base-Base interactions energy: -213.193 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.002 local terms energy: -91.520816 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -25.752 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: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -295.263585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.263585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.443895 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.758 local terms energy: -93.556435 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -289.183609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.183609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.434808 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -84.320 Base-Backbone interact. energy: -0.170 local terms energy: -86.848491 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -292.082470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.082470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.506390 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.002 local terms energy: -93.154334 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.424 (S_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: 497 Temperature: 1.100000 Total energy: -285.991979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.991979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.089554 (E_RNA) where: Base-Base interactions energy: -201.411 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.018 local terms energy: -84.660521 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -25.318 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -280.046472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.046472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.058652 (E_RNA) where: Base-Base interactions energy: -187.550 where: short stacking energy: -76.610 Base-Backbone interact. energy: 1.213 local terms energy: -93.721060 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -278.030634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.030634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.335997 (E_RNA) where: Base-Base interactions energy: -190.838 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.003 local terms energy: -87.495186 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -267.684790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.684790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.771142 (E_RNA) where: Base-Base interactions energy: -185.412 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.035 local terms energy: -82.323788 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -264.025532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.025532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.220589 (E_RNA) where: Base-Base interactions energy: -179.825 where: short stacking energy: -74.217 Base-Backbone interact. energy: -0.012 local terms energy: -84.383487 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -24.181 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -258.367554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.367554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.094774 (E_RNA) where: Base-Base interactions energy: -174.076 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.009 local terms energy: -85.009924 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.727 (S_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: 498 Temperature: 0.900000 Total energy: -299.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.861558 (E_RNA) where: Base-Base interactions energy: -202.533 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.100 local terms energy: -97.228422 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -24.429 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: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -306.393365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.393365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.496650 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -88.237 Base-Backbone interact. energy: -0.212 local terms energy: -100.077961 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -26.855 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -297.688754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.738677 (E_RNA) where: Base-Base interactions energy: -209.124 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.025 local terms energy: -88.589941 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -24.638 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -293.661234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.661234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.176766 (E_RNA) where: Base-Base interactions energy: -199.424 where: short stacking energy: -83.071 Base-Backbone interact. energy: -0.045 local terms energy: -94.707427 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.516 (S_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: 498 Temperature: 1.100000 Total energy: -287.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.020820 (E_RNA) where: Base-Base interactions energy: -199.851 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.243 local terms energy: -87.926594 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -289.110596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.110596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.223308 (E_RNA) where: Base-Base interactions energy: -199.885 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.015 local terms energy: -89.323515 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -25.205 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: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -282.459473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.459473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.462259 (E_RNA) where: Base-Base interactions energy: -200.058 where: short stacking energy: -83.071 Base-Backbone interact. energy: -0.083 local terms energy: -82.321123 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -279.500267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.500267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.581451 (E_RNA) where: Base-Base interactions energy: -195.594 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.295 local terms energy: -83.692293 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -24.499 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -273.695967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.695967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.905587 (E_RNA) where: Base-Base interactions energy: -184.935 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.013 local terms energy: -88.957502 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.210 (S_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: 498 Temperature: 1.350000 Total energy: -266.405434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.405434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.798454 (E_RNA) where: Base-Base interactions energy: -183.692 where: short stacking energy: -84.504 Base-Backbone interact. energy: -0.010 local terms energy: -83.095997 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.393 (S_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: 499 Temperature: 0.900000 Total energy: -298.859981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.859981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016713 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.588 local terms energy: -97.284677 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -28.017 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: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -298.358592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.358592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.426618 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.142 local terms energy: -96.227310 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -26.251 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: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -294.861850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.861850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.956478 (E_RNA) where: Base-Base interactions energy: -196.278 where: short stacking energy: -87.208 Base-Backbone interact. energy: -1.015 local terms energy: -97.662757 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -288.702207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.702207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.011782 (E_RNA) where: Base-Base interactions energy: -196.811 where: short stacking energy: -84.179 Base-Backbone interact. energy: 0.024 local terms energy: -92.225083 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -280.636818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.636818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.363329 (E_RNA) where: Base-Base interactions energy: -186.332 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.004 local terms energy: -95.026821 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.727 (S_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: 499 Temperature: 1.150000 Total energy: -278.568377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.657828 (E_RNA) where: Base-Base interactions energy: -197.230 where: short stacking energy: -85.076 Base-Backbone interact. energy: -0.077 local terms energy: -81.350546 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -272.837474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.837474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.957265 (E_RNA) where: Base-Base interactions energy: -193.461 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.319 local terms energy: -79.177687 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -264.158608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.158608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.232375 (E_RNA) where: Base-Base interactions energy: -184.048 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.002 local terms energy: -80.182044 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -266.394863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.394863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.510171 (E_RNA) where: Base-Base interactions energy: -188.185 where: short stacking energy: -79.909 Base-Backbone interact. energy: 0.265 local terms energy: -78.590108 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -263.191271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.191271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.525672 (E_RNA) where: Base-Base interactions energy: -177.634 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.091 local terms energy: -86.801016 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 1.334 (S_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: 500 Temperature: 0.900000 Total energy: -298.086637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.209943 (E_RNA) where: Base-Base interactions energy: -206.785 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.728 local terms energy: -90.697188 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -300.824763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.824763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.870799 (E_RNA) where: Base-Base interactions energy: -209.494 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.005 local terms energy: -91.371668 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -293.099042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.099042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.513165 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.011 local terms energy: -98.200967 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.414 (S_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: 500 Temperature: 1.050000 Total energy: -285.870553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.870553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.913836 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -83.704 Base-Backbone interact. energy: -0.086 local terms energy: -96.087300 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -26.903 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: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -287.916813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.916813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.217737 (E_RNA) where: Base-Base interactions energy: -196.882 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.599 local terms energy: -90.735949 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -278.262739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.262739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.335770 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.091 local terms energy: -84.273396 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -28.373 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -286.445661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.445661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.479250 (E_RNA) where: Base-Base interactions energy: -200.355 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.004 local terms energy: -86.120174 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -270.267066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.267066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.749132 (E_RNA) where: Base-Base interactions energy: -189.234 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.104 local terms energy: -81.411514 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.482 (S_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: 500 Temperature: 1.300000 Total energy: -259.711088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.711088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.979993 (E_RNA) where: Base-Base interactions energy: -172.434 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.007 local terms energy: -87.538707 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -251.612446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.612446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.097680 (E_RNA) where: Base-Base interactions energy: -177.462 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.712 local terms energy: -73.923959 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.485 (S_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: 501 Temperature: 0.900000 Total energy: -302.451150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.451150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.451150 (E_RNA) where: Base-Base interactions energy: -213.496 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.101 local terms energy: -88.854715 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -297.189041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.189041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.495432 (E_RNA) where: Base-Base interactions energy: -207.904 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.059 local terms energy: -89.531997 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -27.834 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: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -292.965018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.965018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.051267 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -85.675 Base-Backbone interact. energy: -0.458 local terms energy: -96.733011 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -288.405245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.405245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.562051 (E_RNA) where: Base-Base interactions energy: -202.074 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.582 local terms energy: -85.906405 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -287.222324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.222324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.346017 (E_RNA) where: Base-Base interactions energy: -198.914 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.033 local terms energy: -88.398923 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -278.447842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.447842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.513784 (E_RNA) where: Base-Base interactions energy: -191.171 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.001 local terms energy: -87.341603 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -281.356470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.356470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.623594 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.716 local terms energy: -82.366969 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -275.429496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.482356 (E_RNA) where: Base-Base interactions energy: -197.038 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.789 local terms energy: -77.655615 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -24.261 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: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -274.117708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.117708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.253230 (E_RNA) where: Base-Base interactions energy: -189.483 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.010 local terms energy: -84.760279 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -27.379 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: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -260.973722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.973722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.451854 (E_RNA) where: Base-Base interactions energy: -189.941 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.088 local terms energy: -71.423649 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 11770888 moves confirmed later: 12805739 all moves confirmed: 24576627 percent of confirmed moves: 3.072078 current total energy: -287.280877 recalc. total energy: -287.280877 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 11575678 moves confirmed later: 12579507 all moves confirmed: 24155185 percent of confirmed moves: 3.019398 current total energy: -276.929674 recalc. total energy: -276.929674 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 11267591 moves confirmed later: 12197374 all moves confirmed: 23464965 percent of confirmed moves: 2.933121 current total energy: -274.058717 recalc. total energy: -274.058717 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 11601456 moves confirmed later: 12617688 all moves confirmed: 24219144 percent of confirmed moves: 3.027393 current total energy: -253.739366 recalc. total energy: -253.739366 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 11568443 moves confirmed later: 12575901 all moves confirmed: 24144344 percent of confirmed moves: 3.018043 current total energy: -223.345927 recalc. total energy: -223.345927 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 11301912 moves confirmed later: 12256694 all moves confirmed: 23558606 percent of confirmed moves: 2.944826 current total energy: -254.769639 recalc. total energy: -254.769639 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 11461126 moves confirmed later: 12436818 all moves confirmed: 23897944 percent of confirmed moves: 2.987243 current total energy: -245.503840 recalc. total energy: -245.503840 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 11650692 moves confirmed later: 12657205 all moves confirmed: 24307897 percent of confirmed moves: 3.038487 current total energy: -215.452633 recalc. total energy: -215.452633 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 11545495 moves confirmed later: 12532143 all moves confirmed: 24077638 percent of confirmed moves: 3.009705 current total energy: -217.413384 recalc. total energy: -217.413384 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 11363985 moves confirmed later: 12326706 all moves confirmed: 23690691 percent of confirmed moves: 2.961336 current total energy: -199.095536 recalc. total energy: -199.095536 out arg RESULTS//1/target_becn_1-e975551d_01 Time of doing 8000000 iterations: 5449.323 seconds